Cadmium(II) and Copper(II) Complexes with Imidazole-Containing Tripodal Polyamine Ligands: pH and Anion Effects on Carbon Dioxide Fixation and Assembling
Kong, Ling-Yan; Zhu, Hui-Fang; Huang, Yong-Qing; Okamura, Taka-aki; Lu, Xi-Hong; Song, You; Liu, Guang-Xiang; Sun, Wei-Yin; Ueyama, Norikazu; Inorganic Chemistry 45 (2006) 8098–8107; doi:10.1021/ic0605524

data_4332602
_publ_section_title
;
 Cadmium(II) and Copper(II) Complexes with Imidazole-Containing Tripodal
 Polyamine Ligands:&#x00A0; pH and Anion Effects on Carbon Dioxide
 Fixation and Assembling
;
_journal_issue                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8098
_journal_page_last               8107
_journal_paper_doi               10.1021/ic0605524
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C32 H63 Cd3 Cl4 N17 O19 '
_chemical_formula_sum            'C32 H63 Cd3 Cl4 N17 O19'
_chemical_formula_weight         1468.99
_chemical_name_systematic
; 
[Cd3(L)3(CO3)](ClO4)4-2(CH3CN) 
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      158
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   13.749(2)
_cell_length_b                   13.749(2)
_cell_length_c                   16.889(3)
_cell_measurement_reflns_used    19268
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.2
_cell_volume                     2764.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25280
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.419
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.983
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4210
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3792
_reflns_number_total             4210
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0605524sup1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2764.8(8)
_cod_database_code               4332602