<i>trans</i>-Diaquabis(benzoato-<i>O</i>)bis(nicotinamide-<i>N</i>^1^)cobalt(II)
Hökelek, Tuncer; Necefoğlu, Hacalı; Acta Crystallographica Section C 55 (1999) 545–547; doi:10.1107/S0108270199000153

data_2008386
_publ_section_title
<i>trans</i>-Diaquabis(benzoato-<i>O</i>)bis(nicotinamide-<i>N</i>^1^)cobalt(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              545
_journal_page_last               547
_journal_paper_doi               10.1107/S0108270199000153
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co (C7 H5 O2)2 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H26 Co N4 O8'
_chemical_formula_sum            'C26 H26 Co N4 O8'
_chemical_formula_weight         581.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_angle_beta                 109.550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1630(10)
_cell_length_b                   18.2990(10)
_cell_length_c                   10.4070(10)
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_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1285.5(2)
_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    'SHELX86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2500
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(I^2^) + (0.04F^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          2500
_reflns_number_total             2735
_reflns_observed_criterion       F>0.5\s(F)
_cod_data_source_file            na1389.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(I^2^) +
(0.04F^2^)^2^]^1/2^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(I^2^) + (0.04F^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1285.60(10)
_cod_original_sg_symbol_Hall     '-P 2n'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008386