Octakis(3-methylanilinium) hexachloridocadmate tetrachloride
Liu, Ming-Liang; Acta Crystallographica Section E 67 (2011) m1827–; doi:10.1107/S1600536811049464

data_2232738
_publ_section_title
;
 Octakis(3-methylanilinium) hexachloridocadmate tetrachloride
;
_journal_coeditor_code           HB6519
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1827
_journal_paper_doi               10.1107/S1600536811049464
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C7 H10 N)8 [Cd Cl6] Cl4'
_chemical_formula_moiety         '8(C7 H10 N +), Cd Cl6 4-, 4(Cl -)'
_chemical_formula_sum            'C56 H80 Cd Cl10 N8'
_chemical_formula_weight         1332.18
_chemical_name_systematic
;
Octakis(3-methylanilinium) hexachloridocadmate tetrachloride
;
_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                87.92(3)
_cell_angle_beta                 71.88(3)
_cell_angle_gamma                75.20(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8863(18)
_cell_length_b                   14.116(3)
_cell_length_c                   14.251(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.36
_cell_volume                     1640.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku SCXmini CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14045
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5776
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+0.9416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                4134
_reflns_number_total             5776
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6519.cif
_cod_data_source_block           I
_cod_original_cell_volume        1640.8(6)
_cod_database_code               2232738
_cod_database_fobs_code          2232738