Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-κ<i>N</i>)-1,2,4-triazol-1-ido-κ<i>N</i>^1^]copper(II)
Cong, Lin-Lin; Kang, Min-Yan; Ji, Yu-Fei; Liu, Zhi-Liang; Acta Crystallographica Section E 68 (2012) m669–; doi:10.1107/S1600536812016777

data_2234885
_publ_section_title
;
 Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-\k<i>N</i>)-1,2,4-triazol-1-ido-\k<i>N</i>^1^]copper(II)
;
_journal_coeditor_code           ZS2193
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m669
_journal_paper_doi               10.1107/S1600536812016777
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C11 H7 N6)2]'
_chemical_formula_moiety         'C22 H14 Cu N12'
_chemical_formula_sum            'C22 H14 Cu N12'
_chemical_formula_weight         509.99
_chemical_name_common
bis[2-(5-(pyridin-3-yl)-1,2,4-triazol-3-yl)pyrazine]copper(II)
_chemical_name_systematic
;
Bis[3-(pyrazin-2-yl)-5-(pyridin-2-yl-\k<i>N</i>)-1,2,4-triazol-1-ido-
\k<i>N</i>^1^]copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.500(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.9735(4)
_cell_length_b                   10.7539(3)
_cell_length_c                   8.0162(3)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.6
_cell_volume                     989.68(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX \I'
_diffrn_measurement_method       \w--2\q
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3248
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0356P)^2^+0.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1451
_reflns_number_total             1739
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2193.cif
_cod_data_source_block           I
_cod_original_cell_volume        989.67(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2234885
_cod_database_fobs_code          2234885