Aqua(2,2'-biimidazole)(pyridine-2,6-dicarboxylato)copper(II) monohydrate
Minna Cao; Min Wang; Feihua Luo; Cuixia Cheng; Zongqiu Hu; Acta Crystallographica Section E 63 (2007) m2372–m2372; doi:10.1107/S1600536807040366

data_2215134
_publ_section_title
;
 Aqua(2,2'-biimidazole)(pyridine-2,6-dicarboxylato)copper(II)
 monohydrate
;
_journal_coeditor_code           HB2508
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2372
_journal_page_last               m2372
_journal_paper_doi               10.1107/S1600536807040366
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu (C7 H3 N O4) (C6 H6 N4) (H2 O)], H2 O'
_chemical_formula_moiety         'C13 H11 Cu N5 O5, H2 O'
_chemical_formula_sum            'C13 H13 Cu N5 O6'
_chemical_formula_weight         398.82
_chemical_name_systematic
;
Aqua(2,2'-biimidazole)(pyridine-2,6-dicarboxylato)copper(II) monohydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.2100(10)
_cell_angle_beta                 94.3840(10)
_cell_angle_gamma                106.4110(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5951(4)
_cell_length_b                   10.6971(7)
_cell_length_c                   11.6112(7)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.47
_cell_volume                     774.16(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7976
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0837P)^2^+1.1035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                2595
_reflns_number_total             2978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2508.cif
_cod_data_source_block           I
_cod_database_code               2215134
_cod_database_fobs_code          2215134