Dichlorido[tris(benzimidazol-2-ylmethyl)amine]indium(III) chloride ethanol solvate dihydrate
Xiao, Zuo-an; Zhan, Dan; Acta Crystallographica Section E 66 (2010) m1040–m1041; doi:10.1107/S1600536810029806

data_2227003
_publ_section_title
;
 Dichlorido[tris(benzimidazol-2-ylmethyl)amine]indium(III) chloride
 ethanol solvate dihydrate
;
_journal_coeditor_code           LH5092
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1040
_journal_page_last               m1041
_journal_paper_doi               10.1107/S1600536810029806
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[In Cl2 (C24 H21 N7)] Cl, C2 H6 O, 2H2 O'
_chemical_formula_moiety         'C24 H21 Cl2 In N7 +, Cl -, C2 H6 O, 2(H2 O)'
_chemical_formula_sum            'C26 H31 Cl3 In N7 O3'
_chemical_formula_weight         710.75
_chemical_name_systematic
;
Dichlorido[tris(benzimidazol-2-ylmethyl)amine]indium(III) chloride ethanol
solvate dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.75
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4152(10)
_cell_length_b                   13.7394(13)
_cell_length_c                   21.903(2)
_cell_measurement_reflns_used    5767
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.42
_cell_volume                     3044.5(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            22634
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7526
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+1.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                6941
_reflns_number_total             7526
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5092.cif
_cod_data_source_block           I
_cod_original_cell_volume        3044.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227003
_cod_database_fobs_code          2227003