Anion- and auxiliary ligand-directed synthesis of cadmium(ii) complexes with 3,5-di(1H-imidazol-1-yl)benzoate
Su, Zhi; Zhao, Yue; Chen, Min; Sun, Wei-Yin; CrystEngComm 13 (2011) 1539–; doi:10.1039/c0ce00527d

data_7205427
_publ_section_title
;
 Anion- and auxiliary ligand-directed synthesis of cadmium(ii)
 complexes with 3,5-di(1H-imidazol-1-yl)benzoate
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1539
_journal_paper_doi               10.1039/c0ce00527d
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C22 H14 Cd2 N4 O9, H2 O'
_chemical_formula_sum            'C22 H16 Cd2 N4 O10'
_chemical_formula_weight         721.19
_chemical_name_systematic
;
?
;
_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                70.527(10)
_cell_angle_beta                 81.613(2)
_cell_angle_gamma                85.3430(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5555(7)
_cell_length_b                   10.755(1)
_cell_length_c                   10.9889(8)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.82
_cell_volume                     1162.86(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6020
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.896
_exptl_absorpt_correction_T_max  0.6491
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                3622
_reflns_number_total             4142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00527D.TXT
_cod_data_source_block           5
_cod_original_cell_volume        1162.86(16)
_cod_database_code               7205427