Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)bis(2-hydroxybenzoato-<i>O</i>)cobalt(II)
Hökelek, T.; Necefouglu, H.; Acta Crystallographica Section C 53 (1997) 187–189; doi:10.1107/S0108270196013170

data_2005907
_publ_section_title
Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)bis(2-hydroxybenzoato-<i>O</i>)cobalt(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              187
_journal_page_last               189
_journal_paper_doi               10.1107/S0108270196013170
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Co (C7 H5 O3)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_sum            'C34 H42 Co N4 O10'
_chemical_formula_weight         725.7
_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                78.64(1)
_cell_angle_beta                 84.91(1)
_cell_angle_gamma                63.67(1)
_cell_formula_units_Z            1
_cell_length_a                   7.627(1)
_cell_length_b                   9.054(1)
_cell_length_c                   14.600(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     885.90(18)
_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  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3315
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod-shaped
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     223
_refine_ls_number_reflns         1599
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/{[\s^2^(I) + (0.04F^2^)^2^]/4F^2^}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1599
_reflns_number_total             3105
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1409.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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^(I) +
(0.04F^2^)^2^]/4F^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^(I) + (0.04F^2^)^2^]/4F^2^}'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        885.9(2)
_cod_original_formula_sum        'C34 H42 N4 O10 Co'
_cod_database_code               2005907