<i>trans</i>(S)-(<i>S</i>-Methyl-<small>D</small>-penicillaminato)(<small>D</small>-penicillaminesulfinato)cobalt(III) Monohydrate
Yonemura, T.; Yasui, T.; Okamoto, K.-I.; Hidaka, J.; Acta Crystallographica Section C 52 (1996) 1390–1392; doi:10.1107/S0108270195015605

data_2005056
_publ_section_title
;<i>trans</i>(S)-(<i>S</i>-Methyl-<small>D</small>-penicillaminato)(<small>D</small>-penicillaminesulfinato)cobalt(III)
 Monohydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1390
_journal_page_last               1392
_journal_paper_doi               10.1107/S0108270195015605
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (C5 H9 N O4 S) (C6 H12 N O2 S)] , H2 O'
_chemical_formula_moiety         'C11 H21 Co N2 O6 S2 , H2 O'
_chemical_formula_sum            'C11 H23 Co N2 O7 S2'
_chemical_formula_weight         418.38
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 105.156(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.653(2)
_cell_length_b                   12.045(1)
_cell_length_c                   12.594(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      28
_cell_measurement_theta_min      20
_cell_volume                     1706.2(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5396
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.27
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.21
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.39
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4973
_refine_ls_R_factor_obs          0.071
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^3^/\s^2^(Fo)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          4973
_reflns_number_total             5186
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            pt1040.cif
_cod_data_source_block           pt1040a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4Fo^3^/\s^2^(Fo)^2^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4Fo^3^/\s^2^(Fo)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2005056