Family of Cadmium Acetate Coordination Networks With Structurally Diverse [Cd4(OAc)9(μ3-OH)]2- Secondary Building Units
Susan M. Vickers; Peter D. Frischmann; Mark J. MacLachlan; Inorganic Chemistry 50 (2011) 2957–2965; doi:10.1021/ic1023828

data_4324770
_publ_section_title
;
 Family of Cadmium Acetate Coordination Networks With Structurally Diverse
 [Cd4(OAc)9(\m3-OH)]2- Secondary Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2957
_journal_page_last               2965
_journal_paper_doi               10.1021/ic1023828
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C54 H83 Cd14.5 O68'
_chemical_formula_weight         3450.00
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 90.000(0)
_cell_angle_gamma                120.000(0)
_cell_formula_units_Z            6
_cell_length_a                   19.060(2)
_cell_length_b                   19.060(2)
_cell_length_c                   50.017(6)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.82
_cell_measurement_theta_min      2.46
_cell_volume                     15736(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 Apex II'
_diffrn_measurement_method       'area detector'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            77286
_diffrn_reflns_theta_full        32.81
_diffrn_reflns_theta_max         32.81
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.974
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_description       cube
_exptl_crystal_F_000             9882
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.139
_refine_diff_density_min         -3.987
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         12964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0343P)^2^+453.4580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                10232
_reflns_number_total             12964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1023828_si_002_2.cif
_cod_data_source_block           Complex2
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C54 H83 Cd14.50 O68'
_cod_database_code               4324770