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_4324769
_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            'C60 H98 Cd14.5 O65'
_chemical_formula_weight         3489.18
_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                   19.095(1)
_cell_length_b                   19.095(1)
_cell_length_c                   50.580(2)
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.45
_cell_volume                     15971.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            45216
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_T_max  0.557
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_description       octahedron
_exptl_crystal_F_000             10044
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.451
_refine_diff_density_min         -2.310
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         8773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0375P)^2^+341.6740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                7618
_reflns_number_total             8773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1023828_si_002_1.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        15972(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C60 H98 Cd14.50 O65'
_cod_database_code               4324769