Diaqua(2,2'-bipyridine-5,5'-dicarboxylato-κ^2^<i>N</i>,<i>N</i>')(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')copper(II) 2.5-hydrate
Yousefi, Mohammad; Khalighi, Aida; Tadayon Pour, Nasim; Amani, Vahid; Khavasi, Hamid Reza; Acta Crystallographica Section E 64 (2008) m1284–m1285; doi:10.1107/S1600536808029061

data_2219605
_publ_section_title
;Diaqua(2,2'-bipyridine-5,5'-dicarboxylato-\k^2^<i>N</i>,<i>N</i>')(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')copper(II)
 2.5-hydrate
;
_journal_coeditor_code           HK2516
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1284
_journal_page_last               m1285
_journal_paper_doi               10.1107/S1600536808029061
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu (C12 H6 N2 O4) (C2 H8 N2) (H2 O)2] , 2.5H2 O'
_chemical_formula_moiety         'C14 H18 Cu N4 O6 , 2.5H2 O'
_chemical_formula_sum            'C14 H23 Cu N4 O8.5'
_chemical_formula_weight         446.92
_chemical_name_systematic
;Diaqua(2,2'-bipyridine-5,5'-dicarboxylato-k^2^<i>N</i>,<i>N</i>')(ethylenediamine-k^2^<i>N</i>,<i>N</i>')copper(II)
2.5-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.730(6)
_cell_length_b                   7.2481(14)
_cell_length_c                   18.421(4)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      2.22
_cell_volume                     3667.1(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13747
_diffrn_reflns_theta_full        29.33
_diffrn_reflns_theta_max         29.33
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.7701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+5.7488P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                4221
_reflns_number_total             4887
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2516.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219605
_cod_database_fobs_code          2219605