Photo-electroactive ternary chalcogenido-indate-stannates with a unique 2-D porous structure.
Wu, Jing; Pu, Ya-Yang; Zhao, Xiao-Wei; Qian, Li-Wen; Bian, Guo-Qing; Zhu, Qin-Yu; Dai, Jie; Dalton transactions (Cambridge, England : 2003) 44 (2015) 4520–4525; doi:10.1039/c4dt03333g

data_7033761
_publ_section_title
;
 Photo-electroactive ternary chalcogenido-indate-stannates with a unique
 2-D porous structure.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4520
_journal_page_last               4525
_journal_paper_doi               10.1039/c4dt03333g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C42 H45 In2 N7 Ni O4 Se8 Sn2'
_chemical_formula_weight         1869.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-17 deposited with the CCDC.
2015-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.11(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.574(3)
_cell_length_b                   24.083(5)
_cell_length_c                   15.804(3)
_cell_measurement_reflns_used    17514
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5665(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34016
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.007
_exptl_absorpt_coefficient_mu    7.181
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_description       Block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         11456
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+50.4030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6449
_reflns_number_total             11456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt03333g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7033760--7033763.cif.'
_cod_database_code               7033761
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.267
_shelx_estimated_absorpt_t_max   0.534