A single-stranded {Gd18} nanowheel with a symmetric polydentate diacylhydrazone ligand
Kai; Wang; Zi-Lu; Chen; Hua-Hong; Zou; Kun; Hu; Hai-Ye; Li; Zhong; Zhang; Wei-Yin; Sun; Fu-Pei; Liang; Chem.Commun. 52 (2016) 8297–; doi:

data_7119615
_publ_section_title
;
 A single-stranded {Gd18} nanowheel with a symmetric polydentate
 diacylhydrazone ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              8297
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C219 H324 Gd18 N30 O147'
_chemical_formula_weight         8559.58
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-12 deposited with the CCDC.
2016-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   33.1977(3)
_cell_length_b                   33.1977(3)
_cell_length_c                   59.4184(8)
_cell_measurement_temperature    120(2)
_cell_volume                     56711.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -73
_diffrn_reflns_number            95695
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_T_max  0.6293
_exptl_absorpt_correction_T_min  0.5539
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             25056
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.564
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12353
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0397P)^2^+2658.0078P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                9900
_reflns_number_total             12353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02208a2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               7119615