<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)bis(4-nitrobenzoato-<i>O</i>)copper(II)
Hökelek, Tuncer; Budak, Kıvanç; Necefoğlu, Hacali; Acta Crystallographica Section C 53 (1997) 1049–1051; doi:10.1107/S0108270197004915

data_2006352
_publ_section_title
<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>-diethylnicotinamide-<i>N</i>^1^)bis(4-nitrobenzoato-<i>O</i>)copper(II)
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1049
_journal_page_last               1051
_journal_paper_doi               10.1107/S0108270197004915
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu (C7 H4 N O4)2 (C10 H14 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C34 H40 Cu N6 O12'
_chemical_formula_sum            'C34 H40 Cu N6 O12'
_chemical_formula_weight         788.269
_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                87.420(10)
_cell_angle_beta                 78.710(10)
_cell_angle_gamma                77.570(10)
_cell_formula_units_Z            1
_cell_length_a                   7.40830(10)
_cell_length_b                   8.51720(10)
_cell_length_c                   14.94250(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     902.92(5)
_computing_cell_refinement       MolEN
_computing_data_collection       MolEN
_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  0.027
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3966
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.4497
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     249
_refine_ls_number_reflns         2747
_refine_ls_R_factor_obs          .0560
_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^]^1/2^/(2F)}^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0479
_reflns_number_observed          2747
_reflns_number_total             3667
_reflns_observed_criterion       F>0.5\s(F)
_cod_data_source_file            ab1457.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
1/{[\s^2^(I)+(0.04F^2^)^2^]^1/2^/(2F)}^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^]^1/2^/(2F)}^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        902.89(5)
_cod_database_code               2006352