Polymeric supertetrahedral InS clusters assembled by new linkages
Wang, Yu-Hong; Jiang, Jian-Bing; Wang, Peng; Sun, Xiao-Lu; Zhu, Qin-Yu; Dai, Jie; CrystEngComm 15 (2013) 6040–; doi:10.1039/c3ce40270c

data_7210248
_publ_section_title
;
 Polymeric supertetrahedral InS clusters assembled by new linkages
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              6040
_journal_paper_doi               10.1039/c3ce40270c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C90 H222 Co8 In16 N30 O5 S37'
_chemical_formula_weight         5299.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8713(15)
_cell_length_b                   28.3131(16)
_cell_length_c                   52.118(3)
_cell_measurement_temperature    296(2)
_cell_volume                     36701(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            72053
_diffrn_reflns_theta_full        19.94
_diffrn_reflns_theta_max         19.94
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.133
_exptl_absorpt_correction_T_max  0.6340
_exptl_absorpt_correction_T_min  0.3671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication '
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             20608
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         4.639
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4052
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.1170
_refine_ls_shift/su_max          0.115
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+5000.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.1963
_reflns_number_gt                3154
_reflns_number_total             4052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40270c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-F 2uv 2vw '
_cod_original_sg_symbol_H-M      'F d d d   '
_cod_database_code               7210248