Tetraaquabis(3,5-dinitrobenzoato-<i>O</i>)cobalt(II) Tetrahydrate
Tahir, M. N.; Ülkü, D.; Mövsümov, E. M.; Acta Crystallographica Section C 52 (1996) 1392–1394; doi:10.1107/S010827019600128X

data_2004952
_publ_section_title
;
 Tetraaquabis(3,5-dinitrobenzoato-<i>O</i>)cobalt(II) Tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1392
_journal_page_last               1394
_journal_paper_doi               10.1107/S010827019600128X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (C7 H3 N2 O6)2 (H2 O)4], 4H2 O'
_chemical_formula_moiety         '(CO2 C6H3 N2O4)~2~.8H2 O Co +2'
_chemical_formula_sum            'C14 H22 Co N4 O20'
_chemical_formula_weight         625.279
_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_type_scat_source           IntTabIV
_cell_angle_alpha                103.14(1)
_cell_angle_beta                 98.37(1)
_cell_angle_gamma                92.45(1)
_cell_formula_units_Z            2
_cell_length_a                   7.204(1)
_cell_length_b                   11.752(2)
_cell_length_c                   15.057(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.03
_cell_measurement_theta_min      8.59
_cell_volume                     1224.3(3)
_computing_data_collection       'CAD-4 EXPRESS Software (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in MolEN'
_computing_publication_material  MolEN
_computing_structure_refinement  'MolEN LSFM'
_computing_structure_solution    'MolEN SIMPEL'
_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_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5198
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            reddish
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.27
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2765
_refine_ls_R_factor_obs          0.036
_refine_ls_shift/esd_max         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2944
_reflns_number_total             4694
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1053.cif
_cod_data_source_block           Co
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)^2^' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(F)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1224.3(6)
_cod_database_code               2004952