Indium-Sulfur Supertetrahedral Polymers Integrated with [M(phen)3]2+ Cations (M = Ni and Fe)
Xu Zhang; Wen Luo; Ya-Ping Zhang; Jian-Bing Jiang; Qin-Yu Zhu; Jie Dai; Inorganic Chemistry 50 (2011) 6972–6978; doi:10.1021/ic200157v

data_4325750
_publ_section_title
;
 Indium-Sulfur Supertetrahedral Polymers Integrated with [M(phen)3]2+
 Cations (M = Ni and Fe)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6972
_journal_page_last               6978
_journal_paper_doi               10.1021/ic200157v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C162 H149 Fe4 In20 N29 O8 S38'
_chemical_formula_weight         6368.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.757(4)
_cell_angle_beta                 87.066(4)
_cell_angle_gamma                80.195(4)
_cell_formula_units_Z            1
_cell_length_a                   11.8680(6)
_cell_length_b                   16.1506(8)
_cell_length_c                   28.9425(18)
_cell_measurement_reflns_used    22226
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5393.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            42384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  0.6211
_exptl_absorpt_correction_T_min  0.4036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_description       Block
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.604
_refine_diff_density_rms         0.205
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1459
_refine_ls_number_reflns         28586
_refine_ls_number_restraints     680
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                21160
_reflns_number_total             28586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200157v_si_002_1.cif
_cod_data_source_block           Mp-InS-4
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4325750