Sodium perchlorate in the space group <i>Pnma</i>
Gui-Ling Zhang; Yan-Tuan Li; Zhi-Yong Wu; Yu-Lan Song; Acta Crystallographica Section E 62 (2006) i150–i151; doi:10.1107/S1600536806022975

data_2209646
_publ_section_title
;
 Sodium perchlorate in the space group <i>Pnma</i>
;
_journal_coeditor_code           SG2022
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i150
_journal_page_last               i151
_journal_paper_doi               10.1107/S1600536806022975
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'X +, Cl O4 -'
_chemical_formula_moiety         'X +, Cl O4 -'
_chemical_formula_sum            'Cl X O4'
_chemical_formula_weight         122.44
_chemical_name_systematic
;
Sodium perchlorate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.236(7)
_cell_length_b                   5.809(4)
_cell_length_c                   7.444(6)
_cell_measurement_reflns_used    184
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.6
_cell_volume                     399.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1882
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.8438
_exptl_absorpt_correction_T_min  0.7817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.922
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1006P)^2^+2.6942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                342
_reflns_number_total             387
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2022.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Author have issued a corrigendum (doi: 10.1107/S2056989017006247) of the
 original publication (doi: 10.1107/S1600536806022975) that states that
 the NH4+ cation was incorrectly identified as the Na+ cation. Since
 a straighforward replacement of the Na+ ion with the NH4+ ion in the CIF
 file would most likely result in incorrect data, the 'Na' atom type
 was replaced with the 'X' atom type and the whole structure was marked
 as erroneous.

 Antanas Vaitkus,
 2017-06-07
;
_cod_database_code               2209646
_cod_database_fobs_code          2209646