Disodium hexaaquacobalt(II) bis[dihydrogen 1,2,4,5-benzenetetracarboxylate(2 ‒)] tetrahydrate
Karanović, Ljiljana; Poleti, Dejan; Bogdanović, Goran A.; Spasojević-de Biré, Anne; Acta Crystallographica Section C 55 (1999) 911–913; doi:10.1107/S0108270199002498

data_2008587
_publ_section_title
;
 Disodium hexaaquacobalt(II) bis[dihydrogen
 1,2,4,5-benzenetetracarboxylate(2 --)] tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              911
_journal_page_last               913
_journal_paper_doi               10.1107/S0108270199002498
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Na2 [Co (H2 O)6] (C10 H4 O8)2 , 4H2 O'
_chemical_formula_moiety         '2C10 H4 O8, CoH12  O6 2- , 4H2 O, 2Na+'
_chemical_formula_structural     'Na2 (Co (H2 O)6) (C10 H4 O8)2 .(H2 O)4'
_chemical_formula_sum            'C20 H28 Co Na2 O26'
_chemical_formula_weight         789.33
_chemical_name_systematic
;
Disodium hexaaquacobalt(II) dihydrogen 1,2,4,5-benzenetetracarboxylate(2-)
tetrahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.33(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.320(4)
_cell_length_b                   20.150(5)
_cell_length_c                   10.448(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(3)
_cell_measurement_theta_max      16.62
_cell_measurement_theta_min      13.18
_cell_volume                     1499.5(10)
_diffrn_ambient_temperature      299(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \o/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1901
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'De Tita (1985)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             810.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.945
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_restrained_S_obs      0.987
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0450
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0744P)^2^+1.4558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_ref         0.1159
_reflns_number_gt                1549
_reflns_number_total             1807
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1397.cif
_cod_data_source_block           a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0744P)^2^+1.4558P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0744P)^2^+1.4558P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2008587
_cod_database_fobs_code          2008587