Bis(benzoato-<i>O</i>,<i>O</i>')bis(nicotinamide-<i>N</i>)copper(II)
Leban, I.; Segedin, P.; Gruber, K.; Acta Crystallographica Section C 52 (1996) 1096–1098; doi:10.1107/S0108270195017240

data_2004895
_publ_section_title
;
 Bis(benzoato-<i>O</i>,<i>O</i>')bis(nicotinamide-<i>N</i>)copper(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1096
_journal_page_last               1098
_journal_paper_doi               10.1107/S0108270195017240
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu1 (C7 H5 O2)2 (C6 H6 N2 O)2]'
_chemical_formula_moiety         '(C7 H5 O2)2, (C6 H6 N2 O)2, Cu 2+'
_chemical_formula_sum            'C26 H22 Cu N4 O6'
_chemical_formula_weight         550.02
_chemical_name_systematic
;
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.054(4)
_cell_length_b                   13.005(3)
_cell_length_c                   9.611(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     2506.6(9)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Kratky, 1993)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)'
_computing_publication_material
;
SHELXL93. Other programs used: NRCVAX (Gabe, Le Page, Charland, Lee &
White, 1989) and the GX package (Mallinson & Muir, 1985)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Stoe
_diffrn_measurement_method       '\w scans (fixed step of 1.2\%)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3412
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type
'empirical (XABS2; Parkin, Moezzi & Hope, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      1.46(2)
_exptl_crystal_density_method    'flotation in chloroform/n-heptane'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_obs          0.0531
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0635P)^2^ + 1.4233P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1785
_refine_ls_wR_factor_obs         0.1224
_reflns_number_observed          1979
_reflns_number_total             3412
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1172.cif
_cod_data_source_block           k2
_cod_database_code               2004895
_cod_database_fobs_code          2004895