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_4325752
_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            'C216 H152 Fe4 In20 N36 O4 S37'
_chemical_formula_weight         7021.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.280(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.346(3)
_cell_length_b                   17.2158(9)
_cell_length_c                   35.118(2)
_cell_measurement_reflns_used    45273
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     22588(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1192
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            55796
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.650
_exptl_absorpt_correction_T_max  0.7775
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_description       Block
_exptl_crystal_F_000             13632
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         19828
_refine_ls_number_restraints     1124
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+250.9682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                13251
_reflns_number_total             19828
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200157v_si_002_3.cif
_cod_data_source_block           Mp-InS-6
_cod_original_cell_volume        22587(2)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_database_code               4325752