[Cd(H2O)6]@{Cd6Cl4(nico)12[Hg(Tab)2(-Cl)]2}: a heterometallic host-guest icosidodecahedron cage via hierarchical assembly
Tang, Xiaoyan; Yu, Hong; Gao, Bin-Bin; Lang, Jian-Ping; Dalton Trans.  (2017) –; doi:10.1039/C7DT02679J

data_7043965
_publ_section_title
;
 [Cd(H2O)6]@{Cd6Cl4(nico)12[Hg(Tab)2(&#xF06D;-Cl)]2}: a heterometallic
 host-guest icosidodecahedron cage via hierarchical assembly
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02679J
_journal_year                    2017
_chemical_formula_moiety
'2(C24 H30 Hg N3 O2 S2), 2(F6 P), 3(C2 H3 N), 2(C H4 O)'
_chemical_formula_sum            'C56 H77 F12 Hg2 N9 O6 P2 S4'
_chemical_formula_weight         1791.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-09 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                93.09(2)
_cell_angle_beta                 99.53(3)
_cell_angle_gamma                94.56(2)
_cell_formula_units_Z            1
_cell_length_a                   8.4455(17)
_cell_length_b                   10.670(2)
_cell_length_c                   19.8160(15)
_cell_measurement_reflns_used    6991
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.0
_cell_volume                     1751.4(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17096
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.059
_exptl_absorpt_coefficient_mu    4.627
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       needle
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+3.6919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5323
_reflns_number_total             6363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02679j2.cif
_cod_data_source_block           2
_cod_database_code               7043965
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.206
_shelx_estimated_absorpt_t_max   0.607
_shelx_res_checksum              39554