[μ-1,2-Bis(4-pyridyl)ethene-κ^2^<i>N</i>:<i>N</i>']bis[aqua(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)] dihydrate
Lush, Shie Fu; Acta Crystallographica Section E 67 (2011) m775–; doi:10.1107/S1600536811018411

data_2230536
_publ_section_title
;
 [\m-1,2-Bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>']bis[aqua(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)]
 dihydrate
;
_journal_coeditor_code           XU5212
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m775
_journal_paper_doi               10.1107/S1600536811018411
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cu2 (C7 H3 N O4)2 (C12 H10 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C26 H20 Cu2 N4 O10, 2(H2 O)'
_chemical_formula_sum            'C26 H24 Cu2 N4 O12'
_chemical_formula_weight         711.59
_chemical_name_systematic
;
[\m-1,2-Bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>']bis[aqua(pyridine-
2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II)]
dihydrate
;
_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
_cell_angle_alpha                89.183(2)
_cell_angle_beta                 84.541(2)
_cell_angle_gamma                72.557(2)
_cell_formula_units_Z            1
_cell_length_a                   5.2616(5)
_cell_length_b                   7.9316(7)
_cell_length_c                   16.8063(14)
_cell_measurement_reflns_used    3226
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.50
_cell_volume                     666.01(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5755
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0544P)^2^+0.7371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                2174
_reflns_number_total             2373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5212.cif
_cod_data_source_block           I
_cod_database_code               2230536
_cod_database_fobs_code          2230536