Di-μ-glutarato-κ^4^<i>O</i>^1^:<i>O</i>^5^-bis{aqua[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-κ^2^<i>N</i>^2^,<i>N</i>^3^]copper(II)}
Xu, Wei; Feng, Lan-Jing-Qian; Acta Crystallographica Section E 68 (2012) m797–; doi:10.1107/S1600536812022969

data_2234985
_publ_section_title
;
 Di-\m-glutarato-\k^4^<i>O</i>^1^:<i>O</i>^5^-bis{aqua[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-\k^2^<i>N</i>^2^,<i>N</i>^3^]copper(II)}
;
_journal_coeditor_code           FF2069
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m797
_journal_paper_doi               10.1107/S1600536812022969
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C5 H6 O4)2 (C20 H14 N4)2 (H2 O)2]'
_chemical_formula_moiety         'C50 H44 Cu2 N8 O10'
_chemical_formula_sum            'C50 H44 Cu2 N8 O10'
_chemical_formula_weight         1044.01
_chemical_name_systematic
;
Di-\m-glutarato-\k^4^<i>O</i>^1^:<i>O</i>^5^-
bis{aqua[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-
\k^2^<i>N</i>^2^,<i>N</i>^3^]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                81.37(3)
_cell_angle_beta                 71.00(3)
_cell_angle_gamma                79.83(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4297(19)
_cell_length_b                   10.429(2)
_cell_length_c                   12.471(3)
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1135.7(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11269
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0484
_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^)+(0.0413P)^2^+0.4530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3478
_reflns_number_total             5148
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ff2069.cif
_cod_data_source_block           I
_cod_original_cell_volume        1135.7(4)
_cod_database_code               2234985
_cod_database_fobs_code          2234985