Compounds of glycine with metal sulfates and thiosulfates: glycine cobalt sulfate pentahydrate, glycine sodium thiosulfate dihydrate and glycine potassium thiosulfate
Michel Fleck; Ladislav Bohatý; Acta Crystallographica Section C 62 (2006) m22–m26; doi:10.1107/S0108270105040606

data_2014331
_publ_section_title
;
 Compounds of glycine with metal sulfates and thiosulfates: glycine
 cobalt sulfate pentahydrate, glycine sodium thiosulfate dihydrate and
 glycine potassium thiosulfate
;
_journal_coeditor_code           FG3001
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m22
_journal_page_last               m26
_journal_paper_doi               10.1107/S0108270105040606
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Na4 (C2 H5 N O2) (S2 O3)2 (H2 O)2]'
_chemical_formula_moiety         'C2 H9 N Na4 O10 S4'
_chemical_formula_sum            'C2 H9 N Na4 O10 S4'
_chemical_formula_weight         427.30
_chemical_name_common            'glycine sodium thiosulphate dihydrate'
_chemical_name_systematic
;
poly[diaqua-\m~3~-glycinato-di-\m~4~-thiosulfato-thiosulfatotetrasodium(I)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.775(4)
_cell_length_b                   7.3110(10)
_cell_length_c                   22.595(5)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.806
_cell_measurement_theta_min      4.872
_cell_volume                     2890.8(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2003)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor 1997) and Scalepack'
_computing_molecular_graphics
'DIAMOND (Version 2.1; Bergerhoff <i>et al.</i>,  1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997; Farrugia, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10482
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.423
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0309P)^2^+3.48P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                2966
_reflns_number_total             3292
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3001.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014331