μ-1,1'-Methylenedi-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^-bis[aqua(pyridine-2,6-dicarboxylato)copper(II)] tetrahydrate
Dong, Gui-Ying; Cui, Guang-Hua; Wang, Sheng-chun; Acta Crystallographica Section E 62 (2006) m606–m607; doi:10.1107/S1600536806006350

data_2208282
_publ_section_title
;\m-1,1'-Methylenedi-1<i>H</i>-imidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^-bis[aqua(pyridine-2,6-dicarboxylato)copper(II)]
 tetrahydrate
;
_journal_coeditor_code           CI2004
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m606
_journal_page_last               m607
_journal_paper_doi               10.1107/S1600536806006350
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C7 H3 N O4)2 (C7 H8 N4) (H2 O)2], 4H2 O'
_chemical_formula_moiety         'C21 H18 Cu2 N6 O10, 4H2 O'
_chemical_formula_sum            'C21 H26 Cu2 N6 O14'
_chemical_formula_weight         713.56
_chemical_name_systematic
;
\m-1,1'-Methylenedi-1H-imidazole-\k^2^N^3^:N^3'^-bis[aqua(pyridine-2,6-
dicarboxylato)copper(II)] tetrahydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.376(7)
_cell_length_b                   5.1136(10)
_cell_length_c                   14.868(3)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      4.5
_cell_volume                     2655.4(9)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11796
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.7742
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2962
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0357P)^2^+4.4628P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                2526
_reflns_number_total             2962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2004.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2208282
_cod_database_fobs_code          2208282