Bis[μ-3-ethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole]bis[dichloridocopper(II)]
Wang, Zuoxiang; Liu, Chunyi; Zhang, Xiaoming; Gong, Xiaoning; Acta Crystallographica Section E 65 (2009) m22–; doi:10.1107/S160053680804035X

data_2220464
_publ_section_title
Bis[\m-3-ethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazole]bis[dichloridocopper(II)]
_journal_coeditor_code           CV2472
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m22
_journal_paper_doi               10.1107/S160053680804035X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu2 Cl4 (C15 H14 N4)2]'
_chemical_formula_moiety         'C30 H28 Cl4 Cu2 N8'
_chemical_formula_sum            'C30 H28 Cl4 Cu2 N8'
_chemical_formula_weight         769.48
_chemical_name_systematic
;
Bis[\m-3-ethyl-4-phenyl-5-(2-pyridyl)-4<i>H</i>-1,2,4-
triazole]bis[dichloridocopper(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                92.533(2)
_cell_angle_beta                 94.596(2)
_cell_angle_gamma                90.452(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3395(11)
_cell_length_b                   12.8096(14)
_cell_length_c                   13.9234(16)
_cell_measurement_reflns_used    2456
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.21
_cell_measurement_theta_min      2.21
_cell_volume                     1658.6(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.639
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.01P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                4065
_reflns_number_total             5716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2472.cif
_cod_data_source_block           I
_cod_database_code               2220464
_cod_database_fobs_code          2220464