22 Space-group changes
Clemente, Dore Augusto; Marzotto, Armando; Acta Crystallographica Section B 59 (2003) 43–50; doi:10.1107/S0108768102022668

data_2103803
_publ_section_title
;
 22 Space-group changes
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               50
_journal_paper_doi               10.1107/S0108768102022668
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C5 H6 N1 1+,Cl6 Sb1 1-'
_chemical_formula_sum            'C5 H6 Cl6 N Sb'
_chemical_formula_weight         414.56
_chemical_name_systematic
;
Pyridinium hexachloro-antimony(v)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.31(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.42(3)
_cell_length_b                   11.66(2)
_cell_length_c                   7.210(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1286(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.365
_diffrn_measured_fraction_theta_max 0.365
_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  0.0073
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12890
_diffrn_reflns_theta_full        42.04
_diffrn_reflns_theta_max         42.04
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    3.350
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_refine_diff_density_max         2.169
_refine_diff_density_min         -3.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.345
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          2.226
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.8959P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                3277
_reflns_number_total             3289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            an0613.cif
_cod_data_source_block           pyrhsb
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2103803