<i>trans</i>-Diaquabis(nicotinamide-<i>N</i>^1^)bis(4-nitrobenzoato-<i>O</i>)cobalt(II)
Hökelek, Tuncer; Necefoğlu, Hacalı; Acta Crystallographica Section C 54 (1998) 1242–1244; doi:10.1107/S0108270198004533

data_2007662
_publ_section_title
<i>trans</i>-Diaquabis(nicotinamide-<i>N</i>^1^)bis(4-nitrobenzoato-<i>O</i>)cobalt(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1242
_journal_page_last               1244
_journal_paper_doi               10.1107/S0108270198004533
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C26 H24 Co N6 O12 '
_chemical_formula_sum            'C26 H24 Co N6 O12'
_chemical_formula_weight         671.442
_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                78.417(9)
_cell_angle_beta                 88.559(9)
_cell_angle_gamma                71.491(8)
_cell_formula_units_Z            1
_cell_length_a                   7.5815(8)
_cell_length_b                   9.9861(9)
_cell_length_c                   10.2413(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     719.66(14)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3086
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.5493
_exptl_crystal_density_method    none
_exptl_crystal_description       'rod shaped'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.03
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2842
_refine_ls_R_factor_obs          .037
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F^2^) + (0.02F)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .046
_reflns_number_observed          2842
_reflns_number_total             2913
_reflns_observed_criterion       F>0
_cod_data_source_file            os1013.cif
_cod_data_source_block           os1013
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + (0.02F)^2^ +
1]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s(F^2^) +
(0.02F)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C26 H24 Co N6 O12 '
_cod_database_code               2007662