Diaquabis(2,2'-biimidazole)cadmium(II) benzene-1,4-dicarboxylate
Qing Wei Wang; Wei Liang; Qiong Wu; Acta Crystallographica Section E 63 (2007) m2008–m2008; doi:10.1107/S160053680703067X

data_2214233
_publ_section_title
;
 Diaquabis(2,2'-biimidazole)cadmium(II) benzene-1,4-dicarboxylate
;
_journal_coeditor_code           HB2453
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2008
_journal_page_last               m2008
_journal_paper_doi               10.1107/S160053680703067X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C6 H6 N4)2 (H2 O)2] (C8 H4 O4)'
_chemical_formula_moiety         'C12 H16 Cd N8 O2, C8 H4 O4'
_chemical_formula_sum            'C20 H20 Cd N8 O6'
_chemical_formula_weight         580.84
_chemical_name_systematic
;
Diaquabis(2,2'-biimidazole)cadmium(II) benzene-1,4-dicarboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.674(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.336(2)
_cell_length_b                   11.009(3)
_cell_length_c                   12.688(4)
_cell_measurement_reflns_used    903
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.61
_cell_volume                     1162.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXL97 and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9682
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996) or Bruker (1997)?'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0184
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+0.5043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                2139
_reflns_number_total             2294
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb2453.cif
_cod_data_source_block           I
_cod_original_cell_volume        1161.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214233
_cod_database_fobs_code          2214233