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_2014330
_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
'[Co (H2 O)6] [Co (C2 H5 N O2)2 (H2 O)4] (S O4)2'
_chemical_formula_moiety         'H12 Co1 O6 2+, C4 H18 Co1 N2 O8 2+, 2O4 S 2-'
_chemical_formula_sum            'C4 H30 Co2 N2 O22 S2'
_chemical_formula_weight         640.28
_chemical_name_common            'glycin cobalt sulphate pentahydrate'
_chemical_name_systematic
;
hexaaquacobalt(II) tetraaquadiglycinatocobalt(II)
sulfate
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.23(3)
_cell_angle_beta                 83.31(3)
_cell_angle_gamma                83.22(3)
_cell_formula_units_Z            1
_cell_length_a                   5.9700(10)
_cell_length_b                   6.7750(10)
_cell_length_c                   13.335(3)
_cell_measurement_reflns_used    2894
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.766
_cell_measurement_theta_min      4.876
_cell_volume                     530.62(17)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5847
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    1.866
_exptl_absorpt_correction_T_max  0.5710
_exptl_absorpt_correction_T_min  0.4788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.431
_refine_ls_extinction_coef       0.076(4)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0202P)^2^+0.2124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                3036
_reflns_number_total             3191
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3001.cif
_cod_data_source_block           I
_cod_database_code               2014330