##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_journal_date_recd_electronic     2021-05-21
_journal_date_accepted     2021-06-21
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2021
_journal_volume     77
_journal_issue      7
_journal_page_first     744
_journal_page_last     748
_journal_paper_category     GM
_journal_paper_doi     10.1107/S2056989021006460
_journal_coeditor_code     YZ2008
_publ_contact_author_name     'Marek M. Kubicki'
_publ_contact_author_address
;
ICMUB, , Université Bourgogne Franche-Comté, 9 avenue Alain Savary,
21078 Dijon, France
;
_publ_contact_author_email
;
marek.kubicki@u-bourgogne.fr
;
_publ_section_title
;
Crystal structure of the two-dimensional coordination polymer
poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Knorr, Michael'
;
Additional correspondence author, email: michael.knorr@univ-fcomte.fr.
;
;
Institut UTINAM UMR CNRS 6213
Université Bourgogne Franche-Comté
16 route de Gray
25030 Besançon
France
;
    'Viau, Lydie' .
;
Institut UTINAM UMR CNRS 6213
Université Bourgogne Franche-Comté
16 route de Gray
25030 Besançon
France
;
    'Rousselin, Yoann' .
;
ICMUB UMR CNRS 6302,
Université Bourgogne Franche-Comté
9 avenue Alain Savary,
21078 Dijon
France
;
    'Kubicki, Marek M.' .
;
ICMUB UMR CNRS 6302,
Université Bourgogne Franche-Comté
9 avenue Alain Savary,
21078 Dijon
.
France
;
_publ_section_synopsis
;
Treatment of CuBr with tetrahydrothiophene produces a layered coordination
polymer.
;
_chemical_name_systematic
;
Poly[di-μ-bromido-bis(μ-tetrahydrothiophene)dicopper(I)]
;
_chemical_name_common     ?
_chemical_formula_moiety     'C8 H16 Br2 Cu2 S2'
_chemical_formula_sum     'C8 H16 Br2 Cu2 S2'
_chemical_formula_iupac     '[Cu2 Br2 (C4 H8 S)2]'
_chemical_formula_weight     463.23
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     6.8076(3)
_cell_length_b     9.7078(4)
_cell_length_c     10.1579(4)
_cell_angle_alpha     75.804(2)
_cell_angle_beta     89.845(2)
_cell_angle_gamma     89.594(2)
_cell_volume     650.79(5)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     2662
_cell_measurement_theta_min     0.998
_cell_measurement_theta_max     27.485
_cell_measurement_temperature     115.00(10)
_exptl_crystal_description     prism
_exptl_crystal_colour     'clear light colourless'
_exptl_crystal_size_max     0.25
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     2.364
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     448
_exptl_absorpt_coefficient_mu     9.689
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_absorpt_correction_T_min     0.0240
_exptl_absorpt_correction_T_max     0.0724
_diffrn_ambient_temperature     115.00(10)
_diffrn_source     'X-ray tube'
_diffrn_radiation_type     'Mo K\a~1~'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius Kappa APEXII'
_diffrn_measurement_device     'κ-geometry diffractometer'
_diffrn_measurement_method     'φ and ω scans'
_diffrn_detector     'CCD Plate'
_diffrn_detector_area_resol_mean     9
_diffrn_reflns_number     5297
_diffrn_reflns_av_R_equivalents     0.0213
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_theta_min     2.992
_diffrn_reflns_theta_max     27.577
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.985
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -8
_diffrn_reflns_limit_h_max     8
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -12
_diffrn_reflns_limit_l_max     13
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     2954
_reflns_number_gt     2743
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0333
_refine_ls_R_factor_gt     0.0298
_refine_ls_wR_factor_gt     0.0729
_refine_ls_wR_factor_ref     0.0754
_refine_ls_goodness_of_fit_ref     1.091
_refine_ls_restrained_S_all     1.092
_refine_ls_number_reflns     2954
_refine_ls_number_parameters     132
_refine_ls_number_restraints     6
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0333P)²+2.0511P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.823
_refine_diff_density_min     -0.914
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     .
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Br' 'Br' -0.2901 2.4595
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cu' 'Cu' 0.3201 1.2651
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'S' 'S' 0.1246 0.1234
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_cell_refinement
;
HKL Scalepack (Otwinowski & Minor 1997)
;
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution
;
SIR97 (Burla et al.,  2007)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Br Br1 0.66540(5) 0.15468(4) -0.03837(3) 0.01461(10) Uani d 1 . .
    Br Br2 0.83088(5) 0.17939(4) 0.45014(4) 0.01506(10) Uani d 1 . .
    Cu Cu1 0.51313(7) -0.00292(5) 0.16455(5) 0.01505(11) Uani d 1 . .
    Cu Cu2 0.82082(6) -0.08288(5) 0.51958(4) 0.01385(11) Uani d 1 . .
    S S1 0.31065(12) 0.13645(9) 0.26538(8) 0.01195(17) Uani d 1 . .
    S S2 0.70032(12) -0.14665(9) 0.33197(9) 0.01222(17) Uani d 1 . .
    C C1 0.4015(6) 0.3198(4) 0.2177(4) 0.0192(8) Uani d 1 . .
    H H1A 0.375096 0.368406 0.290963 0.023 Uiso calc 1 . .
    H H1B 0.544740 0.320766 0.200413 0.023 Uiso calc 1 . .
    C C2 0.2910(6) 0.3928(4) 0.0890(4) 0.0206(8) Uani d 1 . .
    H H2A 0.354608 0.371724 0.008315 0.025 Uiso calc 1 . .
    H H2B 0.289017 0.496987 0.077765 0.025 Uiso calc 1 . .
    C C3 0.0821(6) 0.3339(4) 0.1059(4) 0.0226(8) Uani d 1 . .
    H H3A 0.010384 0.370283 0.175423 0.027 Uiso calc 1 . .
    H H3B 0.009678 0.363357 0.018959 0.027 Uiso calc 1 . .
    C C4 0.0989(6) 0.1729(4) 0.1496(4) 0.0163(7) Uani d 1 . .
    H H4A 0.121252 0.132901 0.069998 0.020 Uiso calc 1 . .
    H H4B -0.022152 0.131202 0.196654 0.020 Uiso calc 1 . .
    C C5 0.9163(6) -0.2030(4) 0.2504(4) 0.0179(7) Uani d 1 . .
    H H5A 0.902627 -0.175035 0.150356 0.022 Uiso calc 1 . .
    H H5B 1.036738 -0.159227 0.275978 0.022 Uiso calc 1 . .
    C C6 0.9258(7) -0.3639(5) 0.3012(5) 0.0325(10) Uani d 1 . .
    H H6AA 1.003988 -0.405261 0.237893 0.039 Uiso calc 0.771(13) A 1
    H H6AB 0.988725 -0.390717 0.391775 0.039 Uiso calc 0.771(13) A 1
    H H6BC 0.911154 -0.407662 0.223452 0.039 Uiso calc 0.229(13) A 2
    H H6BD 1.055839 -0.392163 0.342976 0.039 Uiso calc 0.229(13) A 2
    C C7A 0.7197(8) -0.4183(6) 0.3098(6) 0.0265(16) Uani d 0.771(13) A 1
    H H7AA 0.716201 -0.518002 0.364131 0.032 Uiso calc 0.771(13) A 1
    H H7AB 0.669637 -0.415264 0.217672 0.032 Uiso calc 0.771(13) A 1
    C C7B 0.7690(16) -0.4178(16) 0.4028(15) 0.016(5) Uiso d 0.229(13) A 2
    H H7BA 0.732673 -0.515246 0.398840 0.019 Uiso calc 0.229(13) A 2
    H H7BB 0.819357 -0.422099 0.495122 0.019 Uiso calc 0.229(13) A 2
    C C8 0.5925(6) -0.3246(4) 0.3767(4) 0.0188(8) Uani d 1 . .
    H H8AA 0.591371 -0.362462 0.476472 0.023 Uiso calc 0.771(13) A 1
    H H8AB 0.455767 -0.321214 0.343042 0.023 Uiso calc 0.771(13) A 1
    H H8BC 0.508814 -0.337978 0.458646 0.023 Uiso calc 0.229(13) A 2
    H H8BD 0.513653 -0.342444 0.300886 0.023 Uiso calc 0.229(13) A 2
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Br1 Cu1 . 2.4755(6) yes
    Br1 Cu1 2_655 2.5000(6) yes
    Br2 Cu2 2_756 2.5349(6) yes
    Br2 Cu2 . 2.4711(6) yes
    Cu1 Cu1 2_655 3.3348(10) yes
    Cu1 S1 . 2.3292(9) yes
    Cu1 S2 . 2.2991(10) yes
    Cu2 Cu2 2_756 2.9044(9) yes
    Cu2 S1 2_656 2.2982(9) yes
    Cu2 S2 . 2.2983(9) yes
    S1 C1 . 1.837(4) ?
    S1 C4 . 1.840(4) ?
    S2 C5 . 1.831(4) ?
    S2 C8 . 1.833(4) ?
    C1 H1A . 0.9900 ?
    C1 H1B . 0.9900 ?
    C1 C2 . 1.523(5) ?
    C2 H2A . 0.9900 ?
    C2 H2B . 0.9900 ?
    C2 C3 . 1.530(5) ?
    C3 H3A . 0.9900 ?
    C3 H3B . 0.9900 ?
    C3 C4 . 1.520(5) ?
    C4 H4A . 0.9900 ?
    C4 H4B . 0.9900 ?
    C5 H5A . 0.9900 ?
    C5 H5B . 0.9900 ?
    C5 C6 . 1.522(6) ?
    C6 H6AA . 0.9900 ?
    C6 H6AB . 0.9900 ?
    C6 H6BC . 0.9900 ?
    C6 H6BD . 0.9900 ?
    C6 C7A . 1.497(7) ?
    C6 C7B . 1.488(12) ?
    C7A H7AA . 0.9900 ?
    C7A H7AB . 0.9900 ?
    C7A C8 . 1.526(6) ?
    C7B H7BA . 0.9900 ?
    C7B H7BB . 0.9900 ?
    C7B C8 . 1.484(12) ?
    C8 H8AA . 0.9900 ?
    C8 H8AB . 0.9900 ?
    C8 H8BC . 0.9900 ?
    C8 H8BD . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    Cu1 Br1 Cu1 . 2_655 84.167(19) yes
    Cu2 Br2 Cu2 . 2_756 70.916(19) yes
    Br1 Cu1 Br1 . 2_655 95.832(19) yes
    S1 Cu1 Br1 . . 107.82(3) yes
    S1 Cu1 Br1 . 2_655 114.58(3) yes
    S2 Cu1 Br1 . . 121.51(3) yes
    S2 Cu1 Br1 . 2_655 108.88(3) yes
    S2 Cu1 S1 . . 108.12(3) yes
    Br2 Cu2 Br2 . 2_756 109.084(19) yes
    Br2 Cu2 Cu2 2_756 2_756 53.516(16) ?
    Br2 Cu2 Cu2 . 2_756 55.568(17) ?
    S1 Cu2 Br2 2_656 . 105.18(3) yes
    S1 Cu2 Br2 2_656 2_756 104.86(3) yes
    S1 Cu2 Cu2 2_656 2_756 116.52(3) ?
    S2 Cu2 Br2 . . 104.11(3) yes
    S2 Cu2 Br2 . 2_756 105.71(3) yes
    S2 Cu2 Cu2 . 2_756 116.35(3) ?
    S2 Cu2 S1 . 2_656 127.13(4) yes
    Cu2 S1 Cu1 2_656 . 128.70(4) yes
    C1 S1 Cu1 . . 108.21(14) ?
    C1 S1 Cu2 . 2_656 111.26(13) ?
    C1 S1 C4 . . 94.46(18) ?
    C4 S1 Cu1 . . 102.71(12) ?
    C4 S1 Cu2 . 2_656 105.46(13) ?
    Cu2 S2 Cu1 . . 125.08(4) yes
    C5 S2 Cu1 . . 107.52(13) ?
    C5 S2 Cu2 . . 104.92(13) ?
    C5 S2 C8 . . 93.98(19) ?
    C8 S2 Cu1 . . 108.84(13) ?
    C8 S2 Cu2 . . 111.74(13) ?
    S1 C1 H1A . . 110.6 ?
    S1 C1 H1B . . 110.6 ?
    H1A C1 H1B . . 108.7 ?
    C2 C1 S1 . . 105.9(3) ?
    C2 C1 H1A . . 110.6 ?
    C2 C1 H1B . . 110.6 ?
    C1 C2 H2A . . 110.5 ?
    C1 C2 H2B . . 110.5 ?
    C1 C2 C3 . . 106.3(3) ?
    H2A C2 H2B . . 108.7 ?
    C3 C2 H2A . . 110.5 ?
    C3 C2 H2B . . 110.5 ?
    C2 C3 H3A . . 110.3 ?
    C2 C3 H3B . . 110.3 ?
    H3A C3 H3B . . 108.5 ?
    C4 C3 C2 . . 107.3(3) ?
    C4 C3 H3A . . 110.3 ?
    C4 C3 H3B . . 110.3 ?
    S1 C4 H4A . . 110.7 ?
    S1 C4 H4B . . 110.7 ?
    C3 C4 S1 . . 105.3(3) ?
    C3 C4 H4A . . 110.7 ?
    C3 C4 H4B . . 110.7 ?
    H4A C4 H4B . . 108.8 ?
    S2 C5 H5A . . 110.6 ?
    S2 C5 H5B . . 110.6 ?
    H5A C5 H5B . . 108.7 ?
    C6 C5 S2 . . 105.7(3) ?
    C6 C5 H5A . . 110.6 ?
    C6 C5 H5B . . 110.6 ?
    C5 C6 H6AA . . 110.2 ?
    C5 C6 H6AB . . 110.2 ?
    C5 C6 H6BC . . 109.3 ?
    C5 C6 H6BD . . 109.3 ?
    H6AA C6 H6AB . . 108.5 ?
    H6BC C6 H6BD . . 108.0 ?
    C7A C6 C5 . . 107.7(4) ?
    C7A C6 H6AA . . 110.2 ?
    C7A C6 H6AB . . 110.2 ?
    C7B C6 C5 . . 111.5(6) ?
    C7B C6 H6BC . . 109.3 ?
    C7B C6 H6BD . . 109.3 ?
    C6 C7A H7AA . . 110.0 ?
    C6 C7A H7AB . . 110.0 ?
    C6 C7A C8 . . 108.3(4) ?
    H7AA C7A H7AB . . 108.4 ?
    C8 C7A H7AA . . 110.0 ?
    C8 C7A H7AB . . 110.0 ?
    C6 C7B H7BA . . 109.4 ?
    C6 C7B H7BB . . 109.4 ?
    H7BA C7B H7BB . . 108.0 ?
    C8 C7B C6 . . 111.0(9) ?
    C8 C7B H7BA . . 109.4 ?
    C8 C7B H7BB . . 109.4 ?
    S2 C8 H8AA . . 110.4 ?
    S2 C8 H8AB . . 110.4 ?
    S2 C8 H8BC . . 111.3 ?
    S2 C8 H8BD . . 111.3 ?
    C7A C8 S2 . . 106.8(3) ?
    C7A C8 H8AA . . 110.4 ?
    C7A C8 H8AB . . 110.4 ?
    C7B C8 S2 . . 102.3(6) ?
    C7B C8 H8BC . . 111.3 ?
    C7B C8 H8BD . . 111.3 ?
    H8AA C8 H8AB . . 108.6 ?
    H8BC C8 H8BD . . 109.2 ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Cu1 S1 C1 C2 . . . . 91.5(3) ?
    Cu1 S1 C4 C3 . . . . -123.6(2) ?
    Cu1 S2 C5 C6 . . . . -128.8(3) ?
    Cu1 S2 C8 C7A . . . . 103.2(3) ?
    Cu1 S2 C8 C7B . . . . 143.3(6) ?
    Cu2 S1 C1 C2 2_656 . . . -121.9(2) ?
    Cu2 S1 C4 C3 2_656 . . . 99.7(3) ?
    Cu2 S2 C5 C6 . . . . 96.1(3) ?
    Cu2 S2 C8 C7A . . . . -114.6(3) ?
    Cu2 S2 C8 C7B . . . . -74.5(6) ?
    S1 C1 C2 C3 . . . . 37.0(4) ?
    S2 C5 C6 C7A . . . . 38.3(4) ?
    S2 C5 C6 C7B . . . . -3.4(8) ?
    C1 S1 C4 C3 . . . . -13.8(3) ?
    C1 C2 C3 C4 . . . . -49.3(4) ?
    C2 C3 C4 S1 . . . . 37.6(4) ?
    C4 S1 C1 C2 . . . . -13.4(3) ?
    C5 S2 C8 C7A . . . . -6.8(3) ?
    C5 S2 C8 C7B . . . . 33.3(6) ?
    C5 C6 C7A C8 . . . . -45.0(5) ?
    C5 C6 C7B C8 . . . . 30.0(12) ?
    C6 C7A C8 S2 . . . . 30.3(5) ?
    C6 C7B C8 S2 . . . . -40.9(11) ?
    C8 S2 C5 C6 . . . . -17.7(3) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C4 H4B Br2 1_455 0.99 2.902 3.566(4) 125.3
    C5 H5B Br2 2_756 0.99 2.887 3.556(4) 125.6
    C7A H7AA Br2 1_545 0.99 2.952 3.885(6) 157.4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_T_min     0.196
_shelx_estimated_absorpt_T_max     0.444
