Dipyridinium diaquabis(pyrazole-3,5-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) dihydrate
Si, Youtao; Acta Crystallographica Section E 68 (2012) m1497–m1498; doi:10.1107/S1600536812046508

data_2237063
_publ_section_title
;
 Dipyridinium
 diaquabis(pyrazole-3,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>)cuprate(II)
 dihydrate
;
_journal_coeditor_code           WM2698
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1497
_journal_page_last               m1498
_journal_paper_doi               10.1107/S1600536812046508
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C5 H6 N)2 [Cu (C5 H2 N2 O4)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         '2(C5 H6 N +), C10 H8 Cu N4 O10 2-, 2(H2 O)'
_chemical_formula_sum            'C20 H24 Cu N6 O12'
_chemical_formula_weight         603.99
_chemical_name_systematic
;
Dipyridinium
diaquabis(pyrazole-3,5-dicarboxylato-\k^2^<i>N</i>,<i>O</i>)cuprate(II)
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.600(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3531(4)
_cell_length_b                   7.35210(10)
_cell_length_c                   17.9903(7)
_cell_measurement_reflns_used    1917
_cell_measurement_temperature    273
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.19
_cell_volume                     1231.20(7)
_computing_cell_refinement       'SAINT (Siemens, 1998)'
_computing_data_collection       'SMART (Siemens, 1998)'
_computing_data_reduction        'SAINT (Siemens, 1998)'
_computing_molecular_graphics    'Wingx (Farrugia, 2012)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3386
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.7353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0754
_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^)+(0.0117P)^2^+6.7689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                1802
_reflns_number_total             2106
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2698.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237063
_cod_database_fobs_code          2237063