Di-μ-adipato-κ^4^<i>O</i>^1^:<i>O</i>^6^-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; Qi, Jin–Li; Acta Crystallographica Section E 68 (2012) m906–; doi:10.1107/S1600536812025676

data_2235596
_publ_section_title
;
 Di-\m-adipato-\k^4^<i>O</i>^1^:<i>O</i>^6^-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           RK2363
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m906
_journal_paper_doi               10.1107/S1600536812025676
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu2 (C6 H8 O4)2 (C20 H14 N4)2 (H2 O)2]'
_chemical_formula_moiety         'C52 H48 Cu2 N8 O10'
_chemical_formula_sum            'C52 H48 Cu2 N8 O10'
_chemical_formula_weight         1072.08
_chemical_name_systematic
;
Di-\m-adipato-\k^4^<i>O</i>^1^:<i>O</i>^6^-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           SHELXL97
_cell_angle_alpha                78.96(3)
_cell_angle_beta                 68.76(3)
_cell_angle_gamma                76.85(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4825(19)
_cell_length_b                   10.616(2)
_cell_length_c                   13.080(3)
_cell_measurement_reflns_used    8025
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1186.4(5)
_computing_cell_refinement       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_collection       '<i>RAPID-AUTO</i> (Rigaku, 1998)'
_computing_data_reduction        '<i>CrystalStructure</i> (Rigaku/MSC, 2004)'
_computing_molecular_graphics    '<i>SHELXTL</i>  (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID CCD'
_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  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0817
_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            11646
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>ABSCOR</i>; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5295
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0516P)^2^+0.8435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                3207
_reflns_number_total             5295
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2363.cif
_cod_data_source_block           I
_cod_database_code               2235596
_cod_database_fobs_code          2235596