Bis[5-(pyridin-2-yl-κ<i>N</i>)tetrazolido-κ<i>N</i>^1^]copper(II)
Li, Jian-Quan; Mu, Dan; Fan, Meng-Bao; Acta Crystallographica Section E 70 (2014) m79–; doi:10.1107/S1600536814002062

data_2239422
_publ_section_title
;
 Bis[5-(pyridin-2-yl-\k<i>N</i>)tetrazolido-\k<i>N</i>^1^]copper(II)
;
_journal_coeditor_code           LH5686
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m79
_journal_paper_doi               10.1107/S1600536814002062
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cu (C6 H4 N5)2]'
_chemical_formula_moiety         'C12 H8 Cu N10'
_chemical_formula_sum            'C12 H8 Cu N10'
_chemical_formula_weight         355.82
_chemical_name_systematic
;
Bis[5-(pyridin-2-yl-\k<i>N</i>)tetrazolido-\k<i>N</i>^1^]copper(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 97.650(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.5391(9)
_cell_length_b                   13.128(2)
_cell_length_c                   8.7950(15)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.131
_cell_measurement_theta_min      2.304
_cell_volume                     633.86(18)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2006)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.805
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1063
_reflns_number_total             1241
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5686sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        633.88(18)
_cod_database_code               2239422
_cod_database_fobs_code          2239422
_shelx_estimated_absorpt_t_min   0.515
_shelx_estimated_absorpt_t_max   0.623
_shelx_hkl_checksum              54352
_shelx_res_checksum              6825
_shelxl_version_number           .2013