Indium Chalcogenido Clusters Coordinated by 1,10-Phenanthroline, [InQ(phen)Cl]4 (Q = Se, S), a Simplified Model of Inorganic-Organic Hybrid Material with Cluster-to-Ligand Charge Transfer
Zhi-Xin Lei; Qin-Yu Zhu; Ming-Hui Zhang; Jian-Bing Jiang; Ya-Ping Zhang; Jie Dai; Inorganic Chemistry 49 (2010) 353–355; doi:10.1021/ic901143h

data_4314508
_publ_section_title
;
 Indium Chalcogenido Clusters Coordinated by 1,10-Phenanthroline,
 [InQ(phen)Cl]4 (Q = Se, S), a Simplified Model of Inorganic-Organic
 Hybrid Material with Cluster-to-Ligand Charge Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              353
_journal_page_last               355
_journal_paper_doi               10.1021/ic901143h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C102 H84 Cl8 In8 N16 O7 S8'
_chemical_formula_weight         3104.38
_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                103.007(3)
_cell_angle_beta                 107.427(2)
_cell_angle_gamma                98.118(2)
_cell_formula_units_Z            2
_cell_length_a                   16.2321(19)
_cell_length_b                   18.453(2)
_cell_length_c                   20.458(3)
_cell_measurement_reflns_used    25336
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5551.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0649
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.035
_exptl_absorpt_correction_T_max  0.666
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3012
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1248
_refine_ls_number_reflns         19327
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0720P)^2^+6.1156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1630
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                14743
_reflns_number_total             19327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901143h_si_003.cif
_cod_data_source_block           l
_cod_original_cell_volume        5551.3(12)
_cod_database_code               4314508