Redetermination of Tetrakis(methylammonium) Hexachloroindate Chloride
Rothammel, Walter; Spengler, Roland; Burzlaff, Hans; Jarraya, S.; Ben Salah, Abdelhamid; Acta Crystallographica Section C 54 (1998) IUC9800059–; doi:10.1107/S0108270198099284

data_2007857
_publ_section_title
;
 Redetermination of Tetrakis(methylammonium) Hexachloroindate Chloride
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800059
_journal_paper_doi               10.1107/S0108270198099284
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C H6 N)4 [In1 Cl6] Cl'
_chemical_formula_moiety         '4(CH3 NH3)^+^, Cl^-^, InCl6^3-^'
_chemical_formula_structural     '[(CH3 NH3)4 Cl] InCl6'
_chemical_formula_sum            'C4 H24 Cl7 In N4'
_chemical_formula_weight         491.25
_chemical_name_systematic
;
tetra(methylammonium)chloride hexachloroindiumate
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_type_scat_source           International_Tables_Vol_IV_Table_2.2B
_cell_angle_alpha                90
_cell_angle_beta                 103.800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.2320(10)
_cell_length_b                   7.4490(4)
_cell_length_c                   16.1250(10)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      18.7
_cell_volume                     1893.4(2)
_computing_cell_refinement       'local software (Gomm, 1993)'
_computing_data_collection       'local software (Gomm, 1993)'
_computing_data_reduction        'local software (Gomm, 1993)'
_computing_molecular_graphics    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_publication_material  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_refinement  'CRYSTAN (Spengler & Zimmermann, 1998)'
_computing_structure_solution    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Rebuilt Philips PW1100 diffractometer (Gomm, 1993)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-Ray Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .70926
_diffrn_reflns_av_R_equivalents  .0563
_diffrn_reflns_av_sigmaI/netI    .0192
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12646
_diffrn_reflns_theta_max         24.5
_diffrn_reflns_theta_min         .0
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_count 80
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  .870
_exptl_absorpt_correction_T_min  .549
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details
'(modified version of CAMEL JOCKEY; Flack, 1975)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregula
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_exptl_crystal_size_rad          .09
_refine_diff_density_max         .67
_refine_diff_density_min         -.78
_refine_ls_extinction_coef       27.E2(2)
_refine_ls_extinction_method     'Larson (1970) extinction refinement'
_refine_ls_goodness_of_fit_obs   1.70
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3163
_refine_ls_R_factor_obs          .052
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     ' w = 1/[\s^2^(F~obs~)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .030
_reflns_number_gt                3163
_reflns_number_total             3163
_reflns_threshold_expression     'refl_observed_if_F>_ .0_sigma(F)'
_cod_data_source_file            qa0060.cif
_cod_data_source_block           qa0060
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2007857