#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:42:49 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267189 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707265.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707265
loop_
_publ_author_name
'Yin, Wen-Yu'
'Weng, Yi-Gang'
'Ren, Zhou-Hong'
'Zhang, Zhi-Ruo'
'Zhu, Qin-Yu'
'Dai, Jie'
_publ_section_title
;
 Tetrathiafulvalene-based double metal lead iodides: structures and
 electrical properties.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8120
_journal_page_last               8126
_journal_paper_doi               10.1039/d1dt00631b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C12 H8 Cu4 I6 O S8'
_chemical_formula_weight         1440.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4453(16)
_cell_length_b                   15.8728(19)
_cell_length_c                   13.4449(16)
_cell_measurement_reflns_used    6960
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.50
_cell_volume                     2869.3(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23502
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.985
_exptl_absorpt_coefficient_mu    9.972
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.004
_refine_diff_density_min         -2.345
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         3196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+16.9929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2564
_reflns_number_total             3196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00631b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707262--7707265.cif.'
_cod_database_code               7707265
_shelx_shelxl_version_number     2016/6
_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   0.154
_shelx_estimated_absorpt_t_max   0.435
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.67171(9) 0.80663(7) 0.35402(9) 0.0568(3) Uani 1 1 d . . . . .
Cu2 Cu 0.81562(9) 0.68631(7) 0.64350(10) 0.0612(3) Uani 1 1 d . . . . .
I1 I 0.63544(3) 0.64220(3) 0.34286(3) 0.02926(12) Uani 1 1 d . . . . .
I2 I 0.59141(4) 0.89084(3) 0.50027(3) 0.03502(14) Uani 1 1 d . . . . .
I3 I 0.61978(3) 0.65427(2) 0.65831(3) 0.02967(12) Uani 1 1 d . . . . .
S1 S 0.19853(12) 0.61988(10) 0.22308(11) 0.0300(3) Uani 1 1 d . . . . .
S2 S 0.39739(12) 0.69316(10) 0.21938(12) 0.0302(3) Uani 1 1 d . . . . .
S3 S 0.20377(11) 0.61816(9) 0.47038(11) 0.0257(3) Uani 1 1 d . . . . .
S4 S 0.39956(12) 0.69792(9) 0.46889(12) 0.0272(3) Uani 1 1 d . . . . .
C1 C 0.2991(6) 0.5519(4) 0.2182(5) 0.0348(15) Uani 1 1 d . . . . .
H1 H 0.289971 0.493174 0.217101 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3884(6) 0.5849(4) 0.2162(5) 0.0374(15) Uani 1 1 d . . . . .
H2 H 0.445513 0.550812 0.213143 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2706(4) 0.7093(3) 0.2208(4) 0.0220(11) Uani 1 1 d . . . . .
C4 C 0.3054(5) 0.5525(4) 0.4726(5) 0.0324(14) Uani 1 1 d . . . . .
H4 H 0.298560 0.493630 0.474855 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3949(5) 0.5896(4) 0.4711(5) 0.0291(12) Uani 1 1 d . . . . .
H5 H 0.453574 0.557389 0.471146 0.035 Uiso 1 1 calc R U . . .
C6 C 0.2721(4) 0.7104(3) 0.4680(4) 0.0213(11) Uani 1 1 d . . . . .
O1 O 0.750000 0.750000 0.5110(8) 0.076(3) Uani 1 2 d S T P . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 Cu1 I1 117.97(5) . . ?
I2 Cu1 I1 106.42(4) . 2_665 ?
I1 Cu1 I1 117.68(4) . 2_665 ?
I2 Cu1 Cu1 130.30(3) . 2_665 ?
I1 Cu1 Cu1 60.14(4) . 2_665 ?
I1 Cu1 Cu1 57.95(4) 2_665 2_665 ?
I2 Cu1 I3 119.50(5) . 7_575 ?
I1 Cu1 I3 96.84(4) . 7_575 ?
I1 Cu1 I3 96.89(4) 2_665 7_575 ?
Cu1 Cu1 I3 109.54(2) 2_665 7_575 ?
O1 Cu2 I2 79.17(16) . 2_665 ?
O1 Cu2 I3 76.10(8) . 2_665 ?
I2 Cu2 I3 110.08(5) 2_665 2_665 ?
O1 Cu2 Cu2 53.01(16) . 2_665 ?
I2 Cu2 Cu2 132.10(3) 2_665 2_665 ?
I3 Cu2 Cu2 60.15(5) 2_665 2_665 ?
O1 Cu2 I3 75.96(9) . . ?
I2 Cu2 I3 115.86(5) 2_665 . ?
I3 Cu2 I3 119.33(4) 2_665 . ?
Cu2 Cu2 I3 59.91(5) 2_665 . ?
O1 Cu2 I1 162.71(17) . 8_756 ?
I2 Cu2 I1 118.03(5) 2_665 8_756 ?
I3 Cu2 I1 95.01(4) 2_665 8_756 ?
Cu2 Cu2 I1 109.71(2) 2_665 8_756 ?
I3 Cu2 I1 96.32(4) . 8_756 ?
Cu1 I1 Cu1 61.92(4) . 2_665 ?
Cu1 I1 Cu2 76.67(4) . 8_755 ?
Cu1 I1 Cu2 76.02(4) 2_665 8_755 ?
Cu2 I2 Cu1 96.77(5) 2_665 . ?
Cu2 I3 Cu2 59.95(5) 2_665 . ?
Cu2 I3 Cu1 77.25(4) 2_665 7_576 ?
Cu2 I3 Cu1 77.46(4) . 7_576 ?
C3 S1 C1 94.2(3) . . ?
C3 S2 C2 94.6(3) . . ?
C4 S3 C6 95.2(3) . . ?
C5 S4 C6 94.5(3) . . ?
C2 C1 S1 117.8(5) . . ?
C1 C2 S2 117.5(5) . . ?
C3 C3 S1 122.4(6) 2_565 . ?
C3 C3 S2 121.8(6) 2_565 . ?
S1 C3 S2 115.8(3) . . ?
C5 C4 S3 116.6(5) . . ?
C4 C5 S4 118.2(5) . . ?
C6 C6 S4 121.9(6) 2_565 . ?
C6 C6 S3 122.6(6) 2_565 . ?
S4 C6 S3 115.5(3) . . ?
Cu2 O1 Cu2 74.0(3) 2_665 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 I2 2.6112(12) . ?
Cu1 I1 2.6594(12) . ?
Cu1 I1 2.7213(13) 2_665 ?
Cu1 Cu1 2.768(2) 2_665 ?
Cu1 I3 2.7922(14) 7_575 ?
Cu2 O1 2.231(8) . ?
Cu2 I2 2.6020(13) 2_665 ?
Cu2 I3 2.6828(13) 2_665 ?
Cu2 Cu2 2.684(2) 2_665 ?
Cu2 I3 2.6892(13) . ?
Cu2 I1 2.8474(15) 8_756 ?
S1 C3 1.719(6) . ?
S1 C1 1.732(7) . ?
S2 C3 1.724(6) . ?
S2 C2 1.723(7) . ?
S3 C4 1.719(7) . ?
S3 C6 1.729(6) . ?
S4 C5 1.720(6) . ?
S4 C6 1.725(6) . ?
C1 C2 1.311(10) . ?
C3 C3 1.405(11) 2_565 ?
C4 C5 1.340(10) . ?
C6 C6 1.390(11) 2_565 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 C1 C2 1.0(6) . . . . ?
S1 C1 C2 S2 0.4(8) . . . . ?
C3 S2 C2 C1 -1.6(6) . . . . ?
C1 S1 C3 C3 178.4(2) . . . 2_565 ?
C1 S1 C3 S2 -2.0(4) . . . . ?
C2 S2 C3 C3 -178.2(2) . . . 2_565 ?
C2 S2 C3 S1 2.2(4) . . . . ?
C6 S3 C4 C5 -0.5(6) . . . . ?
S3 C4 C5 S4 1.0(8) . . . . ?
C6 S4 C5 C4 -0.8(6) . . . . ?
C5 S4 C6 C6 178.8(2) . . . 2_565 ?
C5 S4 C6 S3 0.4(4) . . . . ?
C4 S3 C6 C6 -178.4(2) . . . 2_565 ?
C4 S3 C6 S4 0.0(4) . . . . ?
