Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic acid-κ<i>O</i>)copper(II) bis(2-carboxybenzoate)
Yan, Yan; Yu, Wen-Jing; Chen, Jing; Acta Crystallographica Section E 68 (2012) m129–m130; doi:10.1107/S1600536812000128

data_2233508
_publ_section_title
;
 Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic
 acid-\k<i>O</i>)copper(II) bis(2-carboxybenzoate)
;
_journal_coeditor_code           HY2503
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m129
_journal_page_last               m130
_journal_paper_doi               10.1107/S1600536812000128
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C12 H10 N6)2 (C8 H6 O4)2] (C8 H5 O4)2'
_chemical_formula_moiety         'C40 H32 Cu N12 O8 2+, 2(C8 H5 O4 -)'
_chemical_formula_sum            'C56 H42 Cu N12 O16'
_chemical_formula_weight         1202.56
_chemical_name_systematic
;
Bis[4-amino-3,5-bis(pyridin-2-yl)-4<i>H</i>-1,2,4-triazole-
\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(benzene-1,2-dicarboxylic
acid-\k<i>O</i>)copper(II) bis(2-carboxybenzoate)
;
_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                 121.739(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1171(7)
_cell_length_b                   15.9875(10)
_cell_length_c                   15.7498(7)
_cell_measurement_reflns_used    4780
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.16
_cell_volume                     2594.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13987
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.8850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1238
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.7095P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3594
_reflns_number_total             4579
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2503.cif
_cod_data_source_block           I
_cod_original_cell_volume        2594.8(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233508
_cod_database_fobs_code          2233508