<i>trans</i>-Bis(benzoato-<i>O</i>,<i>O</i>')bis(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)copper(II)
Hökelek, T.; Gündüz, H.; Necefouglu, H.; Acta Crystallographica Section C 52 (1996) 2470–2473; doi:10.1107/S0108270196006312

data_2005450
_publ_section_title
<i>trans</i>-Bis(benzoato-<i>O</i>,<i>O</i>')bis(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)copper(II)
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2470
_journal_page_last               2473
_journal_paper_doi               10.1107/S0108270196006312
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C7 H5 O2)2 (C10 H14 N2 O)2]'
_chemical_formula_moiety         'C34 H38 Cu N4 O6'
_chemical_formula_sum            'C34 H38 Cu N4 O6'
_chemical_formula_weight         662.25
_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                 102.93(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.006(1)
_cell_length_b                   14.876(1)
_cell_length_c                   11.340(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1645.2(3)
_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  0.033
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3678
_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    0.71
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     281
_refine_ls_number_reflns         1920
_refine_ls_R_factor_obs          0.0427
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0448
_reflns_number_observed          1920
_reflns_number_total             3342
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            ab1371.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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               2005450