<i>trans</i>-Diaquabis(3-hydroxybenzoato-<i>O</i>)bis(nicotinamide-<i>N</i>^1^)cobalt(II)
Hökelek, Tuncer; Necefoğlu, Hacali; Acta Crystallographica Section C 55 (1999) 1438–1440; doi:10.1107/S0108270199006733

data_2008933
_publ_section_title
<i>trans</i>-Diaquabis(3-hydroxybenzoato-<i>O</i>)bis(nicotinamide-<i>N</i>^1^)cobalt(II)
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1438
_journal_page_last               1440
_journal_paper_doi               10.1107/S0108270199006733
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co(C7 H5 O3 )2 (C6 H6 N2 O)2 (H2 O)2 ]'
_chemical_formula_moiety         'C26 H26 Co N4 O10'
_chemical_formula_sum            'C26 H26 Co N4 O10'
_chemical_formula_weight         613.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 109.320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2140(10)
_cell_length_b                   18.3400(10)
_cell_length_c                   10.4180(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1300.7(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    '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  0.015
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2867
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(MolEN; Fair, 1990)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    none
_exptl_crystal_description       rod-shaped
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2259
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                2259
_reflns_number_total             2627
_reflns_observed_criterion       F>3.0\s(F)
_cod_data_source_file            ka1329.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/[\s(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(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2008933