Bis(nitrato-κ<i>O</i>)tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one]copper(II)
Cai, Hua; Guo, Ying; Li, Jian-Gang; Wu, Yao; Acta Crystallographica Section E 67 (2011) m1385–; doi:10.1107/S160053681103529X

data_2231923
_publ_section_title
;
 Bis(nitrato-\k<i>O</i>)tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-1-yl)propan-1-one]copper(II)
;
_journal_coeditor_code           HY2463
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1385
_journal_paper_doi               10.1107/S160053681103529X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (N O3)2 (C11 H11 N3 O)4]'
_chemical_formula_moiety         'C44 H44 Cu N14 O10'
_chemical_formula_sum            'C44 H44 Cu N14 O10'
_chemical_formula_weight         992.47
_chemical_name_systematic
;
Bis(nitrato-\k<i>O</i>)tetrakis[1-phenyl-3-(1<i>H</i>-1,2,4-triazol-
1-yl)propan-1-one]copper(II)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.232(3)
_cell_angle_beta                 100.737(3)
_cell_angle_gamma                104.394(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7742(14)
_cell_length_b                   12.472(2)
_cell_length_c                   12.498(2)
_cell_measurement_reflns_used    2167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      2.80
_cell_volume                     1110.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5737
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             515
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.6085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3295
_reflns_number_total             3905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2463.cif
_cod_data_source_block           I
_cod_database_code               2231923
_cod_database_fobs_code          2231923