Sodium peroxodisulfate
Allan, David R.; Acta Crystallographica Section E 62 (2006) i44–i46; doi:10.1107/S1600536806004302

data_2208366
_publ_section_title
;
 Sodium peroxodisulfate
;
_journal_coeditor_code           JH6041
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i44
_journal_page_last               i46
_journal_paper_doi               10.1107/S1600536806004302
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2Na +, O8 S2 2-'
_chemical_formula_moiety         '2Na +, O8 S2 2-'
_chemical_formula_sum            'Na2 O8 S2'
_chemical_formula_weight         238.11
_chemical_name_systematic
;
disodium peroxodisulfate
;
_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_primary     direct
_cell_angle_alpha                101.871(7)
_cell_angle_beta                 103.337(7)
_cell_angle_gamma                97.418(7)
_cell_formula_units_Z            1
_cell_length_a                   4.780(2)
_cell_length_b                   5.575(2)
_cell_length_c                   6.091(3)
_cell_measurement_reflns_used    680
_cell_measurement_temperature    150
_cell_measurement_theta_max      57
_cell_measurement_theta_min      7
_cell_volume                     151.88(11)
_computing_cell_refinement       SAINT
_computing_data_collection       'SMART (Bruker--Nonius, 2001)'
_computing_data_reduction        'SAINT (Bruker--Nonius, 2003)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS and PLATON (Spek, 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1326
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         28.850
_diffrn_reflns_theta_min         3.545
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             118
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0642
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000217
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
modified Chebychev polynomial (Watkin, 1994; Prince, 1982)
with the coefficients 1.89, -1.11, 1.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0352
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                590
_reflns_number_total             696
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh6041.cif
_cod_data_source_block           I
_cod_original_cell_volume        151.89(11)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2208366
_cod_database_fobs_code          2208366