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_4314507
_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_moiety         'C48 H32 Cl4 In4 N8 Se4 '
_chemical_formula_sum            'C48 H32 Cl4 In4 N8 O0 Se4'
_chemical_formula_weight         1637.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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            4
_cell_length_a                   12.1496(6)
_cell_length_b                   12.1496(6)
_cell_length_c                   34.470(2)
_cell_measurement_reflns_used    24754
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.3
_cell_volume                     5088.2(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 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            29324
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    4.906
_exptl_absorpt_correction_T_max  0.357
_exptl_absorpt_correction_T_min  0.285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'reddish brown'
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.164
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10929
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                10341
_reflns_number_total             10929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901143h_si_002.cif
_cod_data_source_block           l
_cod_original_sg_symbol_Hall     'P 4w '
_cod_original_sg_symbol_H-M      'P 41 '
_cod_database_code               4314507