(2,2'-Bipyridine)bis(3-carboxypyrazine-2-carboxylato)copper(II) dihydrate
Aghabozorg, Hossein; Parvizi, Mahdieh; Sadrkhanlou, Elahe; Acta Crystallographica Section E 64 (2008) m1067–; doi:10.1107/S1600536808022885

data_2219127
_publ_section_title
;
 (2,2'-Bipyridine)bis(3-carboxypyrazine-2-carboxylato)copper(II)
 dihydrate
;
_journal_coeditor_code           OM2248
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1067
_journal_paper_doi               10.1107/S1600536808022885
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C6 H3 N2 O4)2 (C10 H8 N2)], 2H2 O'
_chemical_formula_moiety         'C22 H14 Cu N6 O8, 2(H2 O)'
_chemical_formula_sum            'C22 H18 Cu N6 O10'
_chemical_formula_weight         589.96
_chemical_name_systematic
;
(2,2'-Bipyridine)bis(3-carboxypyrazine-2-carboxylato)copper(II) dihydrate
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.480(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3080(8)
_cell_length_b                   9.2168(4)
_cell_length_c                   16.3235(7)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.57
_cell_volume                     2323.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14982
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0231
_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^)+(0.04P)^2^+1.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                3289
_reflns_number_total             3500
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2248.cif
_cod_data_source_block           I
_cod_original_cell_volume        2323.59(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219127
_cod_database_fobs_code          2219127