Aquabis(1<i>H</i>-imidazole-κ<i>N</i>^3^)bis(4-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium(II)
Song, Wen-Dong; Ji, Li-Li; Huang, Xiang-Hu; Acta Crystallographica Section E 64 (2008) m714–m715; doi:10.1107/S1600536808011331

data_2218162
_publ_section_title
Aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(4-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
_journal_coeditor_code           HY2128
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m714
_journal_page_last               m715
_journal_paper_doi               10.1107/S1600536808011331
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C8 H7 O2)2 (C3 H4 N2)2 (H2 O)]'
_chemical_formula_moiety         'C22 H24 Cd N4 O5'
_chemical_formula_sum            'C22 H24 Cd N4 O5'
_chemical_formula_weight         536.85
_chemical_name_systematic
;
Aquabis(1<i>H</i>-imidazole-\k<i>N</i>^3^)bis(4-methylbenzoato-
\k^2^<i>O</i>,<i>O</i>')cadmium(II)
;
_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                91.3960(10)
_cell_angle_beta                 97.7650(10)
_cell_angle_gamma                98.3040(10)
_cell_formula_units_Z            2
_cell_length_a                   6.13550(10)
_cell_length_b                   12.4338(3)
_cell_length_c                   15.4771(3)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     1156.46(4)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14653
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.7840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.459
_refine_ls_extinction_coef       0.0610(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4764
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+0.2332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                4515
_reflns_number_total             4764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2128.cif
_cod_data_source_block           I
_cod_database_code               2218162
_cod_database_fobs_code          2218162