Tris(2-aminopyridinium) hexachloridoindate(III)
Jin, Xu-Dong; Sun, Li-Cai; Wang, Hai-Bo; Ge, Chun-Hua; Acta Crystallographica Section E 67 (2011) m1602–; doi:10.1107/S1600536811043285

data_2232371
_publ_section_title
;
 Tris(2-aminopyridinium) hexachloridoindate(III)
;
_journal_coeditor_code           KP2354
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1602
_journal_paper_doi               10.1107/S1600536811043285
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C5 H7 N2)3 [In Cl6]'
_chemical_formula_moiety         '3(C5 H7 N2 +), Cl6 In 3-'
_chemical_formula_sum            'C15 H21 Cl6 In N6'
_chemical_formula_weight         612.90
_chemical_melting_point          465.0
_chemical_name_common            tris(2-aminopyridinium)hexachloro-indium
_chemical_name_systematic
;
Tris(2-aminopyridinium) hexachloridoindate(III)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.2140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6491(17)
_cell_length_b                   16.2454(14)
_cell_length_c                   8.4004(5)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.246
_cell_measurement_theta_min      2.508
_cell_volume                     2356.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5734
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.5089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0466P)^2^+6.8482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1672
_reflns_number_total             2053
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2354.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232371
_cod_database_fobs_code          2232371