Indium-Sulfur Supertetrahedral Clusters Integrated with a Metal Complex of 1,10-Phenanthroline
Zhi-Xin Lei; Qin-Yu Zhu; Xu Zhang; Wen Luo; Wen-Qin Mu; Jie Dai; Inorganic Chemistry 49 (2010) 4385–4387; doi:10.1021/ic902572m

data_4315576
_publ_section_title
;
 Indium-Sulfur Supertetrahedral Clusters Integrated with a Metal Complex
 of 1,10-Phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4385
_journal_page_last               4387
_journal_paper_doi               10.1021/ic902572m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '3(C36 H24 N6 Ni), H4 In10 S20, 14.5(H2 O)'
_chemical_formula_sum            'C108 H105 In10 N18 Ni3 O14.5 S20'
_chemical_formula_weight         3848.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                80.874(5)
_cell_angle_beta                 82.913(5)
_cell_angle_gamma                64.515(3)
_cell_formula_units_Z            2
_cell_length_a                   16.2616(6)
_cell_length_b                   18.2616(6)
_cell_length_c                   26.2586(15)
_cell_measurement_reflns_used    29185
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6936.7(6)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54740
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.386
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.427
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1491
_refine_ls_number_reflns         24243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0061P)^2^+90.1883P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                19719
_reflns_number_total             24243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902572m_si_002_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;

2020-11-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C216 H210 In20 N36 Ni6 O29 S40'
_cod_original_formula_weight         7696.18
_cod_original_formula_moiety      '6(C36 H24 N6 Ni), 2(H4 In10 S20), 29(H2 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        6936.7(5)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4315576