##############################################################################
#                                                                            #
# 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     'SHELXL-2018/3'
_chemical_name_systematic
;
Chloridotetrakis(imidazole)copper(II) chloride
;
_chemical_name_common     ?
_chemical_formula_moiety     'C12 H16 Cl Cu N8 +, Cl -'
_chemical_formula_sum     'C12 H16 Cl2 Cu N8'
_chemical_formula_iupac     '[Cu Cl (C3 H4 N2)4] Cl'
_chemical_formula_weight     406.77
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.8662(3)
_cell_length_b     13.3199(4)
_cell_length_c     13.9190(4)
_cell_angle_alpha     90
_cell_angle_beta     90.0420(10)
_cell_angle_gamma     90
_cell_volume     1643.79(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8636
_cell_measurement_theta_min     2.7
_cell_measurement_theta_max     27.4
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     blue
_exptl_crystal_size_max     0.150
_exptl_crystal_size_mid     0.120
_exptl_crystal_size_min     0.100
_exptl_crystal_density_diffrn     1.644
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     828
_exptl_absorpt_coefficient_mu     1.665
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_absorpt_correction_T_min     0.788
_exptl_absorpt_correction_T_max     0.851
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_source     'fine-focus sealed-tube'
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type     'Bruker CCD'
_diffrn_measurement_method     'φ and ω scans at fixed χ = 55°'
_diffrn_detector_area_resol_mean     9.1
_diffrn_reflns_number     18819
_diffrn_reflns_av_R_equivalents     0.0391
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_theta_min     1.463
_diffrn_reflns_theta_max     27.500
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.879
_diffrn_measured_fraction_theta_full     0.865
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     11
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_limit_l_max     17
_refine_special_details
;
Refined as a two-component twin.
;
_reflns_number_total     3317
_reflns_number_gt     2798
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0339
_refine_ls_R_factor_gt     0.0259
_refine_ls_wR_factor_gt     0.0547
_refine_ls_wR_factor_ref     0.0567
_refine_ls_goodness_of_fit_ref     0.942
_refine_ls_restrained_S_all     0.942
_refine_ls_number_reflns     3317
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                      'w=1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.246
_refine_diff_density_min     -0.371
_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'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl' 0.1484 0.1585
                         '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'
_computing_data_collection
;
SMART (Siemens, 1996)
;
_computing_cell_refinement
;
SAINT (Siemens, 1996)
;
_computing_data_reduction
;
SAINT (Siemens, 1996)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_molecular_graphics     ?
_computing_publication_material
;
SHELXL2018 (Sheldrick, 2015b)
;
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
    Cu Cu1 0.68666(3) 0.28667(2) 0.37745(2) 0.02393(7) Uani d 1 . .
    N N1 0.6959(2) 0.28765(13) 0.23419(13) 0.0259(4) Uani d 1 . .
    N N2 0.6679(2) 0.32558(15) 0.08280(14) 0.0348(5) Uani d 1 . .
    H H2N 0.636864 0.355523 0.031725 0.042 Uiso calc 1 . .
    N N3 0.58536(18) 0.15168(11) 0.37424(14) 0.0261(4) Uani d 1 . .
    N N4 0.4040(2) 0.04018(13) 0.37092(16) 0.0356(4) Uani d 1 . .
    H H4N 0.314625 0.015090 0.369077 0.043 Uiso calc 1 . .
    N N5 0.6952(2) 0.27930(12) 0.52089(13) 0.0279(4) Uani d 1 . .
    N N6 0.6741(3) 0.31834(16) 0.67249(14) 0.0378(5) Uani d 1 . .
    H H6N 0.649042 0.350481 0.723635 0.045 Uiso calc 1 . .
    N N7 0.85774(18) 0.38627(12) 0.37990(14) 0.0272(4) Uani d 1 . .
    N N8 1.0848(2) 0.44900(14) 0.37450(16) 0.0391(5) Uani d 1 . .
    H H8N 1.181520 0.452439 0.371463 0.047 Uiso calc 1 . .
    C C1 0.6293(3) 0.34862(18) 0.17279(17) 0.0307(5) Uani d 1 . .
    H H1 0.564507 0.400524 0.189836 0.037 Uiso calc 1 . .
    C C2 0.7649(3) 0.24628(19) 0.08597(19) 0.0388(6) Uani d 1 . .
    H H2 0.810447 0.214439 0.034083 0.047 Uiso calc 1 . .
    C C3 0.7813(3) 0.22351(17) 0.17973(17) 0.0332(6) Uani d 1 . .
    H H3 0.841423 0.172116 0.203825 0.040 Uiso calc 1 . .
    C C4 0.4387(2) 0.13815(16) 0.37156(17) 0.0306(5) Uani d 1 . .
    H H4 0.368157 0.189789 0.370286 0.037 Uiso calc 1 . .
    C C5 0.5354(2) -0.01236(16) 0.3737(2) 0.0391(5) Uani d 1 . .
    H H5 0.546237 -0.081805 0.374264 0.047 Uiso calc 1 . .
    C C6 0.6467(2) 0.05655(15) 0.3755(2) 0.0359(5) Uani d 1 . .
    H H6 0.749319 0.042122 0.377214 0.043 Uiso calc 1 . .
    C C7 0.6409(3) 0.34477(18) 0.58258(18) 0.0334(6) Uani d 1 . .
    H H7 0.586607 0.401851 0.565718 0.040 Uiso calc 1 . .
    C C8 0.7550(3) 0.2312(2) 0.6690(2) 0.0421(7) Uani d 1 . .
    H H8 0.793436 0.195461 0.720941 0.050 Uiso calc 1 . .
    C C9 0.7680(3) 0.20719(18) 0.57536(18) 0.0354(6) Uani d 1 . .
    H H9 0.817889 0.151193 0.551229 0.042 Uiso calc 1 . .
    C C10 1.0020(2) 0.36497(17) 0.3752(2) 0.0347(5) Uani d 1 . .
    H H10 1.041431 0.300308 0.372764 0.042 Uiso calc 1 . .
    C C11 0.9878(3) 0.52801(17) 0.3794(2) 0.0415(6) Uani d 1 . .
    H H11 1.012833 0.595805 0.380273 0.050 Uiso calc 1 . .
    C C12 0.8483(2) 0.48821(16) 0.3828(2) 0.0367(5) Uani d 1 . .
    H H12 0.759181 0.524784 0.386633 0.044 Uiso calc 1 . .
    Cl Cl1 0.44359(6) 0.39845(4) 0.37917(5) 0.03331(12) Uani d 1 . .
    Cl Cl2 1.05460(6) 0.09206(4) 0.37508(5) 0.03696(13) Uani d 1 . .
_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
    Cu1 N1 . 1.9959(18) ?
    Cu1 N5 . 2.0002(18) ?
    Cu1 N3 . 2.0104(16) ?
    Cu1 N7 . 2.0154(16) ?
    Cu1 Cl1 . 2.6195(5) ?
    N1 C1 . 1.318(3) ?
    N1 C3 . 1.371(3) ?
    N2 C1 . 1.334(3) ?
    N2 C2 . 1.363(3) ?
    N2 H2N . 0.8600 ?
    N3 C4 . 1.313(3) ?
    N3 C6 . 1.379(2) ?
    N4 C4 . 1.341(3) ?
    N4 C5 . 1.360(3) ?
    N4 H4N . 0.8600 ?
    N5 C7 . 1.315(3) ?
    N5 C9 . 1.383(3) ?
    N6 C7 . 1.333(3) ?
    N6 C8 . 1.366(3) ?
    N6 H6N . 0.8600 ?
    N7 C10 . 1.312(3) ?
    N7 C12 . 1.361(3) ?
    N8 C10 . 1.338(3) ?
    N8 C11 . 1.361(3) ?
    N8 H8N . 0.8600 ?
    C1 H1 . 0.9300 ?
    C2 C3 . 1.348(3) ?
    C2 H2 . 0.9300 ?
    C3 H3 . 0.9300 ?
    C4 H4 . 0.9300 ?
    C5 C6 . 1.348(3) ?
    C5 H5 . 0.9300 ?
    C6 H6 . 0.9300 ?
    C7 H7 . 0.9300 ?
    C8 C9 . 1.347(4) ?
    C8 H8 . 0.9300 ?
    C9 H9 . 0.9300 ?
    C10 H10 . 0.9300 ?
    C11 C12 . 1.346(3) ?
    C11 H11 . 0.9300 ?
    C12 H12 . 0.9300 ?
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
    N1 Cu1 N5 . . 174.86(7) ?
    N1 Cu1 N3 . . 90.12(7) ?
    N5 Cu1 N3 . . 89.71(7) ?
    N1 Cu1 N7 . . 88.92(8) ?
    N5 Cu1 N7 . . 89.28(8) ?
    N3 Cu1 N7 . . 157.71(7) ?
    N1 Cu1 Cl1 . . 92.27(6) ?
    N5 Cu1 Cl1 . . 92.84(6) ?
    N3 Cu1 Cl1 . . 98.11(5) ?
    N7 Cu1 Cl1 . . 104.18(5) ?
    C1 N1 C3 . . 105.83(19) ?
    C1 N1 Cu1 . . 129.29(16) ?
    C3 N1 Cu1 . . 124.85(15) ?
    C1 N2 C2 . . 108.0(2) ?
    C1 N2 H2N . . 126.0 ?
    C2 N2 H2N . . 126.0 ?
    C4 N3 C6 . . 105.36(17) ?
    C4 N3 Cu1 . . 124.45(14) ?
    C6 N3 Cu1 . . 130.19(14) ?
    C4 N4 C5 . . 107.68(18) ?
    C4 N4 H4N . . 126.2 ?
    C5 N4 H4N . . 126.2 ?
    C7 N5 C9 . . 105.9(2) ?
    C7 N5 Cu1 . . 127.25(17) ?
    C9 N5 Cu1 . . 126.77(15) ?
    C7 N6 C8 . . 107.9(2) ?
    C7 N6 H6N . . 126.1 ?
    C8 N6 H6N . . 126.1 ?
    C10 N7 C12 . . 106.09(18) ?
    C10 N7 Cu1 . . 126.20(14) ?
    C12 N7 Cu1 . . 127.67(14) ?
    C10 N8 C11 . . 107.46(18) ?
    C10 N8 H8N . . 126.3 ?
    C11 N8 H8N . . 126.3 ?
    N1 C1 N2 . . 110.6(2) ?
    N1 C1 H1 . . 124.7 ?
    N2 C1 H1 . . 124.7 ?
    C3 C2 N2 . . 105.9(2) ?
    C3 C2 H2 . . 127.1 ?
    N2 C2 H2 . . 127.1 ?
    C2 C3 N1 . . 109.6(2) ?
    C2 C3 H3 . . 125.2 ?
    N1 C3 H3 . . 125.2 ?
    N3 C4 N4 . . 111.18(19) ?
    N3 C4 H4 . . 124.4 ?
    N4 C4 H4 . . 124.4 ?
    C6 C5 N4 . . 106.12(18) ?
    C6 C5 H5 . . 126.9 ?
    N4 C5 H5 . . 126.9 ?
    C5 C6 N3 . . 109.66(19) ?
    C5 C6 H6 . . 125.2 ?
    N3 C6 H6 . . 125.2 ?
    N5 C7 N6 . . 110.9(2) ?
    N5 C7 H7 . . 124.5 ?
    N6 C7 H7 . . 124.5 ?
    C9 C8 N6 . . 106.4(2) ?
    C9 C8 H8 . . 126.8 ?
    N6 C8 H8 . . 126.8 ?
    C8 C9 N5 . . 109.0(2) ?
    C8 C9 H9 . . 125.5 ?
    N5 C9 H9 . . 125.5 ?
    N7 C10 N8 . . 110.73(19) ?
    N7 C10 H10 . . 124.6 ?
    N8 C10 H10 . . 124.6 ?
    C12 C11 N8 . . 106.1(2) ?
    C12 C11 H11 . . 126.9 ?
    N8 C11 H11 . . 126.9 ?
    C11 C12 N7 . . 109.6(2) ?
    C11 C12 H12 . . 125.2 ?
    N7 C12 H12 . . 125.2 ?
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
    C3 N1 C1 N2 . . . . 0.4(3) ?
    Cu1 N1 C1 N2 . . . . 178.33(16) ?
    C2 N2 C1 N1 . . . . -0.4(3) ?
    C1 N2 C2 C3 . . . . 0.3(3) ?
    N2 C2 C3 N1 . . . . 0.0(3) ?
    C1 N1 C3 C2 . . . . -0.2(3) ?
    Cu1 N1 C3 C2 . . . . -178.27(18) ?
    C6 N3 C4 N4 . . . . -0.1(3) ?
    Cu1 N3 C4 N4 . . . . -179.35(16) ?
    C5 N4 C4 N3 . . . . 0.2(3) ?
    C4 N4 C5 C6 . . . . -0.3(3) ?
    N4 C5 C6 N3 . . . . 0.3(3) ?
    C4 N3 C6 C5 . . . . -0.1(3) ?
    Cu1 N3 C6 C5 . . . . 179.09(19) ?
    C9 N5 C7 N6 . . . . -0.3(3) ?
    Cu1 N5 C7 N6 . . . . -176.65(17) ?
    C8 N6 C7 N5 . . . . 0.3(3) ?
    C7 N6 C8 C9 . . . . -0.1(3) ?
    N6 C8 C9 N5 . . . . -0.1(3) ?
    C7 N5 C9 C8 . . . . 0.2(3) ?
    Cu1 N5 C9 C8 . . . . 176.59(19) ?
    C12 N7 C10 N8 . . . . -0.4(3) ?
    Cu1 N7 C10 N8 . . . . 177.33(16) ?
    C11 N8 C10 N7 . . . . 0.3(3) ?
    C10 N8 C11 C12 . . . . -0.1(3) ?
    N8 C11 C12 N7 . . . . -0.1(3) ?
    C10 N7 C12 C11 . . . . 0.3(3) ?
    Cu1 N7 C12 C11 . . . . -177.3(2) ?
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
    _geom_hbond_publ_flag
    N2 H2N Cl2 4_565 0.86 2.40 3.251(2) 169.0 yes
    N4 H4N Cl2 1_455 0.86 2.52 3.1742(19) 133.0 yes
    N6 H6N Cl2 4_566 0.86 2.39 3.241(2) 168.1 yes
    N8 H8N Cl1 1_655 0.86 2.43 3.2523(19) 159.1 yes
_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     0.788
_shelx_estimated_absorpt_T_max     0.851
data_global
_journal_date_recd_electronic     2021-02-26
_journal_date_accepted     2021-02-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2021
_journal_volume     77
_journal_issue      4
_journal_page_first     450
_journal_page_last     451
_journal_paper_category     AD
_journal_paper_doi     10.1107/S2056989021002267
_journal_coeditor_code     ME6126
_publ_contact_author
;
Li, Ting Bin
Department of Materials Science and Technology
Taishan University
Taian 271021
People's Republic of China
;
_publ_contact_author_email     tscltb@126.com
_publ_section_title
;
Chloridotetrakis(imidazole)copper(II) chloride. Corrigendum
;
loop_
    _publ_author_name
    _publ_author_address
    'Li, Ting Bin'
;     Department of Materials Science and Technology
      Taishan University
      Taian 271021
      People's Republic of China
;
    'Hu, Ya Li'
;     Department of Materials Science and Technology
      Taishan University
      Taian 271021
      People's Republic of China
;
    'Li, Ji Kun'
;     Department of Materials Science and Technology
      Taishan University
      Taian 271021
      People's Republic of China
;
    'He, Guo Fang'
;     Department of Materials Science and Technology
      Taishan University
      Taian 271021
      People's Republic of China
;
_publ_section_synopsis
;
In the article by Li et al. (2007), four imidazole H atoms are missing
in the refinement.
;
