(TMT‒TTF)[Pb2.6/3□0.4/3I2]3: a TTF-intercalated two-dimensional hybrid lead iodide: crystal structure and properties
Yin, Wen-Yu; Weng, Yi-Gang; Jiang, Miao; Yu, Shuai-Kang; Zhu, Qin-Yu; Dai, Jie; New Journal of Chemistry 44 (2020) 1263–1268; doi:10.1039/C9NJ04316K

data_7059178
_publ_section_title
;
 (TMT--TTF)[Pb2.6/3\\square 0.4/3I2]3: a TTF-intercalated two-dimensional
 hybrid lead iodide: crystal structure and properties
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1263
_journal_page_last               1268
_journal_paper_doi               10.1039/C9NJ04316K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C5 H6 I3 Pb1.3 S4'
_chemical_formula_weight         844.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-06 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.0050(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5549(14)
_cell_length_b                   4.5007(2)
_cell_length_c                   19.9119(9)
_cell_measurement_reflns_used    8864
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     1532.66(15)
_computing_cell_refinement       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.064
_diffrn_reflns_theta_min         2.339
_exptl_absorpt_coefficient_mu    20.839
_exptl_absorpt_correction_T_max  0.124
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.659
_exptl_crystal_description       SHEET
_exptl_crystal_F_000             1462
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_exptl_crystal_size_mid          0.100
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         2003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0305
_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/[\s^2^(Fo^2^)+(0.0175P)^2^+11.8398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0575
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1692
_reflns_number_total             2003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04316k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 7059178.cif.

 Adding full bibliography for 7059178.cif.
;
_cod_original_cell_volume        1532.66(14)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_original_formula_sum        'C5 H6 I3 Pb1.30 S4'
_cod_database_code               7059178
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.103
_shelx_estimated_absorpt_t_max   0.230
_shelx_res_checksum              73220