Diaquabis(5-isonitrosobarbiturato)cobalt(II) Dihydrate
Tamaki, K.; Okabe, N.; Acta Crystallographica Section C 52 (1996) 1124–1125; doi:10.1107/S0108270195015903

data_2004870
_publ_section_title
;
 Diaquabis(5-isonitrosobarbiturato)cobalt(II) Dihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1124
_journal_page_last               1125
_journal_paper_doi               10.1107/S0108270195015903
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co1 (C4 H2 N3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'Co[(C4 H2 N3 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_sum            'C4 H6 Co0.5 N3 O6'
_chemical_formula_weight         221.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.234(3)
_cell_length_b                   5.017(4)
_cell_length_c                   12.588(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.65
_cell_measurement_theta_min      13.05
_cell_volume                     1508.3(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1986) and DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            1985
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  84
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1072
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.050
_reflns_number_observed          1072
_reflns_number_total             1939
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            de1024.cif
_cod_data_source_block           violuria
_cod_depositor_comments
;
 Changing the space group from '-P 2yc' to '-C 2yc' after consulting the
 original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-05

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1508.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004870