Bis(<i>N</i>'-benzoylpyridine-4-carbohydrazide)(1,10-phenanthroline)copper(II) dinitrate
Zhang, Xiu-Qing; Li, Chun-Ying; Bian, He-Dong; Yu, Qing; Liang, Hong; Acta Crystallographica Section E 66 (2010) m1360–; doi:10.1107/S1600536810038985

data_2228048
_publ_section_title
;
 Bis(<i>N</i>'-benzoylpyridine-4-carbohydrazide)(1,10-phenanthroline)copper(II)
 dinitrate
;
_journal_coeditor_code           VM2045
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1360
_journal_paper_doi               10.1107/S1600536810038985
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C13 H11 N3 O2)2 (C12 H8 N2)] (N O3)2'
_chemical_formula_moiety         'C38 H30 Cu N8 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C38 H30 Cu N10 O10'
_chemical_formula_weight         850.26
_chemical_name_systematic
;
Bis(<i>N</i>'-benzoylpyridine-4-carbohydrazide)(1,10-phenanthroline)copper(II)
dinitrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 130.827(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.126(4)
_cell_length_b                   12.5304(18)
_cell_length_c                   16.442(2)
_cell_measurement_reflns_used    3397
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.48
_cell_volume                     3917.1(10)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10551
_diffrn_reflns_theta_full        26.19
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.701283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+5.1547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                2826
_reflns_number_total             3939
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2045.cif
_cod_data_source_block           I
_cod_original_cell_volume        3917.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228048
_cod_database_fobs_code          2228048