Tetrathiafulvalene-based double metal lead iodides: structures and electrical properties.
Yin, Wen-Yu; Weng, Yi-Gang; Ren, Zhou-Hong; Zhang, Zhi-Ruo; Zhu, Qin-Yu; Dai, Jie; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8120–8126; doi:10.1039/d1dt00631b

data_7707262
_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_moiety         'Cu2 I10 Pb2, 5(C6 H4 S4), 0.5(H4 O2)'
_chemical_formula_sum            'C30 H22 Cu2 I10 O Pb2 S20'
_chemical_formula_weight         2850.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-03-15
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2021.02.10 svn.rb'16c95d35' for OlexSys, GUI svn.r6225)
;
_audit_update_record
;
2021-04-19 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                86.986(4)
_cell_angle_beta                 70.722(4)
_cell_angle_gamma                80.970(4)
_cell_formula_units_Z            1
_cell_length_a                   10.9196(19)
_cell_length_b                   11.281(2)
_cell_length_c                   13.700(2)
_cell_measurement_reflns_used    7639
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.41
_cell_volume                     1573.2(5)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      213.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7015
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         1.575
_exptl_absorpt_coefficient_mu    11.600
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4979
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    3.008
_exptl_crystal_description       rod
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.878
_refine_diff_density_min         -2.520
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+10.2386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5679
_reflns_number_total             7015
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00631b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707262--7707265.cif.'
_cod_original_cell_volume        1573.3(5)
_cod_database_code               7707262
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.457
_shelx_estimated_absorpt_t_min   0.205
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.855(3)
 0.145(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Rigid body (RIGU) restrains
 S9, C13, C14, S10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
 Fixed Uiso: O1(0.07)
5.a Riding coordinates:
 O1(H1A,H1B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_shelx_res_checksum              63147
_olex2_submission_special_instructions 'No special instructions were received'