Structure and Characterization of a Zero-Dimensional Alkali Tin Dihalides Compound Cs3Sn3F2Cl7 with the [Sn2F2Cl4](2-) Clusters.
Gong, Pifu; Luo, Siyang; Xiao, Ke; Huang, Qian; Yang, Yi; Huang, Hongwei; Wu, Yicheng; Chen, Chuangtian; Lin, Zheshuai; Inorganic chemistry 56 (2017) 3081–3086; doi:10.1021/acs.inorgchem.7b00036

data_4345570
_publ_section_title
;
 Structure and Characterization of a Zero-Dimensional Alkali Tin Dihalides
 Compound Cs3Sn3F2Cl7 with the [Sn2F2Cl4](2-) Clusters.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3081
_journal_page_last               3086
_journal_paper_doi               10.1021/acs.inorgchem.7b00036
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'Cl7 Cs3 F2 Sn3'
_chemical_formula_weight         1040.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.2450(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5645(4)
_cell_length_b                   14.2057(7)
_cell_length_c                   13.5828(6)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.57
_cell_volume                     1842.54(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11450
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.353
_diffrn_reflns_theta_min         2.076
_exptl_absorpt_coefficient_mu    10.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.753
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0173
_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^)+(0.0111P)^2^+1.2649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0327
_refine_ls_wR_factor_ref         0.0337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3047
_reflns_number_total             3357
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic7b00036_si_001.cif
_cod_data_source_block           b
_cod_database_code               4345570
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.476
_shelx_res_checksum              68019
_shelx_hkl_checksum              83153