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_7205426
_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         'C42 H30 Cd3 N8 O14, 2(H2O)'
_chemical_formula_sum            'C42 H34 Cd3 N8 O16'
_chemical_formula_weight         1247.94
_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                78.013(13)
_cell_angle_beta                 87.68(4)
_cell_angle_gamma                69.43(2)
_cell_formula_units_Z            1
_cell_length_a                   8.254(3)
_cell_length_b                   9.984(5)
_cell_length_c                   13.965(5)
_cell_measurement_reflns_used    3915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.23
_cell_volume                     1053.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5333
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,bruker(2000)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3735
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0332
_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^)+(0.0610P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                3305
_reflns_number_total             3735
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00527D.TXT
_cod_data_source_block           4
_cod_database_code               7205426