Bis(2-methylpiperidinium) pentachloridoantimonate(III)
Xu, Qian; Acta Crystallographica Section E 68 (2012) m671–; doi:10.1107/S1600536812017163

data_2234570
_publ_section_title
;
 Bis(2-methylpiperidinium) pentachloridoantimonate(III)
;
_journal_coeditor_code           CV5279
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m671
_journal_paper_doi               10.1107/S1600536812017163
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C6 H14 N)2 [Sb Cl5]'
_chemical_formula_moiety         '2(C6 H14 N +), Cl5 Sb 2-'
_chemical_formula_sum            'C12 H28 Cl5 N2 Sb'
_chemical_formula_weight         499.36
_chemical_name_systematic
;
Bis(2-methylpiperidinium) pentachloridoantimonate(III)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   7.5995(15)
_cell_length_b                   23.165(5)
_cell_length_c                   11.453(2)
_cell_measurement_reflns_used    2361
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.2
_cell_volume                     2016.2(7)
_computing_cell_refinement
'<i>SCXmini Benchtop Crystallography System Software</i> (Rigaku, 2006)'
_computing_data_collection
'<i>SCXmini Benchtop Crystallography System Software</i> (Rigaku, 2006)'
_computing_data_reduction
'<i>SCXmini Benchtop Crystallography System Software</i> (Rigaku, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Mercury70 CCD'
_diffrn_measurement_method       '\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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19754
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2100
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.519
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0181P)^2^+1.8699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                1938
_reflns_number_total             2361
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5279.cif
_cod_data_source_block           I
_cod_database_code               2234570
_cod_database_fobs_code          2234570