<i>trans</i>-Bis[4-(4-methylphenyl)-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole]diperchlorato-κ^2^<i>O</i>-copper(II)
Zhang, Shu-Ping; Liu, Zhao-Di; Ma, Ji-Long; Yang, Song; Shao, Si-Chang; Acta Crystallographica Section E 61 (2005) m423–m424; doi:10.1107/S1600536805002540

data_2205236
_publ_section_title
<i>trans</i>-Bis[4-(4-methylphenyl)-3,5-di-2-pyridyl-4<i>H</i>-1,2,4-triazole]diperchlorato-\k^2^<i>O</i>-copper(II)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m423
_journal_page_last               m424
_journal_paper_doi               10.1107/S1600536805002540
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (Cl O4)2 (C19 H15 N5)2]'
_chemical_formula_moiety         'C38 H30 Cl2 Cu N10 O8'
_chemical_formula_sum            'C38 H30 Cl2 Cu N10 O8'
_chemical_formula_weight         889.16
_chemical_name_systematic        k^2^O-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.725(5)
_cell_angle_beta                 91.749(4)
_cell_angle_gamma                106.977(4)
_cell_formula_units_Z            1
_cell_length_a                   8.398(3)
_cell_length_b                   8.680(3)
_cell_length_c                   13.558(4)
_cell_measurement_reflns_used    3291
_cell_measurement_temperature    571(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      4.52
_cell_volume                     942.0(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5004
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.8031
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             455
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0459P)^2^+0.6344P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                2450
_reflns_number_total             3291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6521.cif
_cod_data_source_block           I
_cod_original_cell_volume        942.1(5)
_cod_database_code               2205236
_cod_database_fobs_code          2205236