A Gigantic Molecular Wheel of {Gd<sub>140</sub>}: A New Member of the Molecular Wheel Family.
Zheng, Xiu-Ying; Jiang, You-Hong; Zhuang, Gui-Lin; Liu, Da-Peng; Liao, Hong-Gang; Kong, Xiang-Jian; Long, La-Sheng; Zheng, Lan-Sun; Journal of the American Chemical Society 139 (2017) 18178–18181; doi:10.1021/jacs.7b11112

data_4131793
_publ_section_title
;
 A Gigantic Molecular Wheel of {Gd<sub>140</sub>}: A New Member of the
 Molecular Wheel Family.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18178
_journal_page_last               18181
_journal_paper_doi               10.1021/jacs.7b11112
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C210 H630 Gd70 N40 O540'
_chemical_formula_weight         23365.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                81.53(3)
_cell_angle_beta                 83.58(3)
_cell_angle_gamma                81.62(3)
_cell_formula_units_Z            2
_cell_length_a                   20.175(4)
_cell_length_b                   53.239(11)
_cell_length_c                   54.291(11)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      16.32
_cell_measurement_theta_min      2.18
_cell_volume                     56818(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Bruker APEX-II CCD'
_diffrn_radiation_wavelength     0.70045
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.1243
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            434408
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        20.457
_diffrn_reflns_theta_max         20.457
_diffrn_reflns_theta_min         1.000
_exptl_absorpt_coefficient_mu    4.075
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             21940
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         4.478
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     5981
_refine_ls_number_reflns         106118
_refine_ls_number_restraints     49997
_refine_ls_restrained_S_all      13.264
_refine_ls_R_factor_all          0.2047
_refine_ls_R_factor_gt           0.1269
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3581
_refine_ls_wR_factor_ref         0.4011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45033
_reflns_number_total             106118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b11112_si_002.cif
_cod_data_source_block           s
_cod_original_cell_volume        56820(21)
_cod_database_code               4131793
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.686
_shelx_estimated_absorpt_t_max   0.736
_platon_s_details
;
Because of disorder, 80 NO3- and 80 water molecules were omited per 
formula unit. This valueis calculated based upon elemental analysis data,
and TGA data.
;
_shelx_res_checksum              62729
_shelx_hkl_checksum              68939