##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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 data    # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_journal_date_recd_electronic     2023-08-23
_journal_date_accepted     2023-09-14
_journal_name_full     'IUCrData'
_journal_year     2023
_journal_volume     8
_journal_issue      9
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314623008015
_journal_coeditor_code     WM4196
_publ_contact_author_name     'Kurt Merzweiler'
_publ_contact_author_address
;
Martin-Luther-Universität Halle-Wittenberg
Naturwissenschaftliche Fakultät II
Institut für Chemie
D-06099 Halle
;
_publ_contact_author_email     'kurt.merzweiler@chemie.uni-halle.de'
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;\
Tetrakis(μ-acetato-κ²O:O')bis[(tetrahydrofuran-κO)\
chromium(II)](Cr---Cr)
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Heiser, Christian' .
;
Martin-Luther-Universität Halle-Wittenberg
Naturwissenschaftliche Fakultät II
Institut für Chemie
D-06099 Halle
Germany
;
    'Merzweiler, Kurt' .
;
Martin-Luther-Universität Halle-Wittenberg
Naturwissenschaftliche Fakultät II
Institut für Chemie
D-06099 Halle
Germany
;
_publ_section_synopsis
;
Centrosymmetric [Cr₂(OAc)₄(THF)₂] consists of two CrII atoms that are
bridged by four acetate ions to yield a typical paddle-wheel structure.
Furthermore, each chromium atom bears an axially bound THF ligand to give a
square-pyramidal coordination.
;
_chemical_name_systematic
;\
Tetrakis(μ-acetato-κ²O:O')bis[(tetrahydrofuran-κO)\
chromium(II)](Cr---Cr)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C16 H28 Cr2 O10'
_chemical_formula_sum     'C16 H28 Cr2 O10'
_chemical_formula_iupac     '[Cr2 (C2 H3 O2)4 (C4 H8 O)2]'
_chemical_formula_weight     484.38
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'C 1 2/c 1'
_space_group_name_Hall     '-C 2yc'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, y, -z+1/2'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y, z-1/2'
    '-x+1/2, -y+1/2, -z'
    'x+1/2, -y+1/2, z-1/2'
_cell_length_a     20.833(4)
_cell_length_b     9.6413(15)
_cell_length_c     15.654(3)
_cell_angle_alpha     90
_cell_angle_beta     136.283(10)
_cell_angle_gamma     90
_cell_volume     2172.9(7)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     10024
_cell_measurement_theta_min     1.89
_cell_measurement_theta_max     27.13
_cell_measurement_temperature     213
_exptl_crystal_description     block
_exptl_crystal_colour     'clear red'
_exptl_crystal_size_max     0.192
_exptl_crystal_size_mid     0.163
_exptl_crystal_size_min     0.135
_exptl_crystal_density_diffrn     1.481
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1008
loop_
    _exptl_crystal_face_index_h
    _exptl_crystal_face_index_k
    _exptl_crystal_face_index_l
    _exptl_crystal_face_perp_dist
    4 -5 -5 0.1200
    -1 1 1 0.1720
    1 1 -1 0.1320
    -5 -5 4 0.1200
    -5 1 6 0.1870
    4 -1 -4 0.2030
    1 3 6 0.1430
    1 0 0 0.0600
    -1 0 0 0.0650
_exptl_absorpt_coefficient_mu     1.047
_exptl_absorpt_correction_type     integration
_exptl_absorpt_process_details
;
[Absorption correction with X-Red32 (Stoe, 2009) by Gaussian integration
analogous to Coppens (1970)]
;
_exptl_absorpt_correction_T_min     0.7357
_exptl_absorpt_correction_T_max     0.8734
_diffrn_ambient_temperature     213
_diffrn_source     'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_power     1.500
_diffrn_source_voltage     50
_diffrn_source_current     30
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'plane graphite'
_diffrn_measurement_device_type     'Stoe IPDSII'
_diffrn_measurement_device     '2-circle diffractometer'
_diffrn_measurement_method     'rotation method, ω scans'
_diffrn_detector     'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean     6.67
_diffrn_reflns_number     8042
_diffrn_reflns_av_R_equivalents     0.0250
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_theta_min     2.542
_diffrn_reflns_theta_max     26.802
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_radiation_probe     x-ray
_refine_special_details     ?
_reflns_number_total     2297
_reflns_number_gt     2085
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0315
_refine_ls_R_factor_gt     0.0284
_refine_ls_wR_factor_gt     0.0825
_refine_ls_wR_factor_ref     0.0844
_refine_ls_goodness_of_fit_ref     1.056
_refine_ls_restrained_S_all     1.056
_refine_ls_number_reflns     2297
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0467P)²+2.3382P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary     ?
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.537
_refine_diff_density_min     -0.254
_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'
    'Cr' 'Cr' 0.3209 0.6236
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
X-Area (Stoe, 2016)
;
_computing_cell_refinement
;
X-Area (Stoe, 2016)
;
_computing_data_reduction
;
X-Area (Stoe, 2016)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2019
;
_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
    Cr Cr 0.26094(2) 0.66145(3) 0.46117(2) 0.02544(11) Uani d 1 . .
    O O4 0.14551(9) 0.92201(13) 0.36838(12) 0.0342(3) Uani d 1 . .
    O O2 0.34181(9) 0.94502(13) 0.57992(12) 0.0333(3) Uani d 1 . .
    O O1 0.36182(9) 0.77547(14) 0.50418(12) 0.0345(3) Uani d 1 . .
    O O5 0.28145(10) 0.47338(14) 0.38969(12) 0.0372(3) Uani d 1 . .
    O O3 0.16586(9) 0.75243(13) 0.29340(11) 0.0323(3) Uani d 1 . .
    C C1 0.38244(12) 0.8921(2) 0.55545(16) 0.0318(4) Uani d 1 . .
    C C7 0.2675(2) 0.2300(2) 0.3690(3) 0.0598(7) Uani d 1 . .
    H H7A 0.256700 0.153198 0.399458 0.072 Uiso calc 1 . .
    H H7B 0.302134 0.193893 0.352458 0.072 Uiso calc 1 . .
    C C4 0.05644(14) 0.9286(2) 0.15474(18) 0.0437(5) Uani d 1 . .
    H H4A 0.028412 1.008695 0.156494 0.065 Uiso calc 1 . .
    H H4B 0.008049 0.860582 0.094730 0.065 Uiso calc 1 . .
    H H4C 0.086525 0.959150 0.130761 0.065 Uiso calc 1 . .
    C C6 0.17708(19) 0.2950(3) 0.2548(2) 0.0557(6) Uani d 1 . .
    H H6A 0.149691 0.245473 0.179140 0.067 Uiso calc 1 . .
    H H6B 0.131657 0.296526 0.258606 0.067 Uiso calc 1 . .
    C C2 0.46056(14) 0.9713(2) 0.5899(2) 0.0447(5) Uani d 1 . .
    H H2A 0.451210 1.070872 0.590081 0.067 Uiso calc 1 . .
    H H2B 0.461851 0.951885 0.529713 0.067 Uiso calc 1 . .
    H H2C 0.519618 0.942836 0.672441 0.067 Uiso calc 1 . .
    C C5 0.20714(15) 0.4391(2) 0.25966(19) 0.0396(4) Uani d 1 . .
    H H5A 0.229504 0.441548 0.221381 0.048 Uiso calc 1 . .
    H H5B 0.154969 0.505239 0.215539 0.048 Uiso calc 1 . .
    C C3 0.12762(12) 0.86336(19) 0.28110(16) 0.0296(4) Uani d 1 . .
    C C8 0.31894(19) 0.3462(2) 0.4601(2) 0.0537(6) Uani d 1 . .
    H H8A 0.310317 0.343141 0.514527 0.064 Uiso calc 1 . .
    H H8B 0.386159 0.339342 0.512128 0.064 Uiso calc 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
    Cr Cr 7_566 2.3242(6) y
    Cr O4 7_566 2.0121(14) y
    Cr O2 7_566 2.0146(13) y
    Cr O1 . 2.0083(13) y
    Cr O5 . 2.3267(13) y
    Cr O3 . 2.0175(13) y
    O4 C3 . 1.261(2) y
    O2 C1 . 1.262(2) y
    O1 C1 . 1.263(2) y
    O5 C5 . 1.447(2) y
    O5 C8 . 1.444(2) y
    O3 C3 . 1.262(2) y
    C1 C2 . 1.501(3) ?
    C7 H7A . 0.9900 ?
    C7 H7B . 0.9900 ?
    C7 C6 . 1.506(4) ?
    C7 C8 . 1.492(3) ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C4 C3 . 1.506(2) ?
    C6 H6A . 0.9900 ?
    C6 H6B . 0.9900 ?
    C6 C5 . 1.503(3) ?
    C2 H2A . 0.9800 ?
    C2 H2B . 0.9800 ?
    C2 H2C . 0.9800 ?
    C5 H5A . 0.9900 ?
    C5 H5B . 0.9900 ?
    C8 H8A . 0.9900 ?
    C8 H8B . 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
    Cr Cr O5 7_566 . 176.08(4) ?
    O4 Cr Cr 7_566 7_566 88.19(4) ?
    O4 Cr O2 7_566 7_566 90.40(6) y
    O4 Cr O5 7_566 . 89.29(5) y
    O4 Cr O3 7_566 . 177.16(5) y
    O2 Cr Cr 7_566 7_566 88.66(4) ?
    O2 Cr O5 7_566 . 88.36(5) y
    O2 Cr O3 7_566 . 89.37(6) y
    O1 Cr Cr . 7_566 88.61(4) ?
    O1 Cr O4 . 7_566 89.91(6) y
    O1 Cr O2 . 7_566 177.24(5) y
    O1 Cr O5 . . 94.38(5) y
    O1 Cr O3 . . 90.19(6) y
    O3 Cr Cr . 7_566 88.98(4) ?
    O3 Cr O5 . . 93.53(5) y
    C3 O4 Cr . 7_566 120.14(11) ?
    C1 O2 Cr . 7_566 119.21(12) ?
    C1 O1 Cr . . 119.57(12) ?
    C5 O5 Cr . . 118.23(11) ?
    C8 O5 Cr . . 118.74(13) ?
    C8 O5 C5 . . 108.56(15) ?
    C3 O3 Cr . . 118.98(11) ?
    O2 C1 O1 . . 123.94(17) ?
    O2 C1 C2 . . 118.42(18) ?
    O1 C1 C2 . . 117.64(18) ?
    H7A C7 H7B . . 109.0 ?
    C6 C7 H7A . . 111.0 ?
    C6 C7 H7B . . 111.0 ?
    C8 C7 H7A . . 111.0 ?
    C8 C7 H7B . . 111.0 ?
    C8 C7 C6 . . 103.9(2) ?
    H4A C4 H4B . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    C7 C6 H6A . . 111.4 ?
    C7 C6 H6B . . 111.4 ?
    H6A C6 H6B . . 109.2 ?
    C5 C6 C7 . . 101.9(2) ?
    C5 C6 H6A . . 111.4 ?
    C5 C6 H6B . . 111.4 ?
    C1 C2 H2A . . 109.5 ?
    C1 C2 H2B . . 109.5 ?
    C1 C2 H2C . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    O5 C5 C6 . . 105.37(17) ?
    O5 C5 H5A . . 110.7 ?
    O5 C5 H5B . . 110.7 ?
    C6 C5 H5A . . 110.7 ?
    C6 C5 H5B . . 110.7 ?
    H5A C5 H5B . . 108.8 ?
    O4 C3 O3 . . 123.71(16) ?
    O4 C3 C4 . . 118.37(17) ?
    O3 C3 C4 . . 117.92(17) ?
    O5 C8 C7 . . 106.84(19) ?
    O5 C8 H8A . . 110.4 ?
    O5 C8 H8B . . 110.4 ?
    C7 C8 H8A . . 110.4 ?
    C7 C8 H8B . . 110.4 ?
    H8A C8 H8B . . 108.6 ?
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
    Cr O4 C3 O3 7_566 . . . -0.4(2) ?
    Cr O4 C3 C4 7_566 . . . 179.40(13) ?
    Cr O2 C1 O1 7_566 . . . 1.2(2) ?
    Cr O2 C1 C2 7_566 . . . -178.35(12) ?
    Cr O1 C1 O2 . . . . -1.6(2) ?
    Cr O1 C1 C2 . . . . 177.88(12) ?
    Cr O5 C5 C6 . . . . -118.42(16) ?
    Cr O5 C8 C7 . . . . 140.80(18) ?
    Cr O3 C3 O4 . . . . 0.2(2) ?
    Cr O3 C3 C4 . . . . -179.60(13) ?
    C7 C6 C5 O5 . . . . -34.4(2) ?
    C6 C7 C8 O5 . . . . -23.6(3) ?
    C5 O5 C8 C7 . . . . 1.9(3) ?
    C8 O5 C5 C6 . . . . 20.7(2) ?
    C8 C7 C6 C5 . . . . 35.1(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
    _geom_hbond_publ_flag
    C4 H4B O1 8_465 0.98 2.60 3.472(3) 148.0 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     ?
_shelx_estimated_absorpt_T_max     ?
