Chiral Wheel Anions of Copper(II)-Early Lanthanides(III) with High Optical-Limiting Properties
Xu, Xiongli; He, Yuan; Meng, Wei; Yao, Lu; Liu, Liangliang; Xu, Feng; Zhao, Chujun; Dalton Transactions  (2022) –; doi:10.1039/D2DT00117A

data_7709835
_publ_section_title
;
 Chiral Wheel Anions of Copper(II)-Early Lanthanides(III) with High
 Optical-Limiting Properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00117A
_journal_year                    2022
_chemical_absolute_configuration r
_chemical_formula_sum            'C60 H42 Cu16.5 K6.75 O100.12 Pr3'
_chemical_formula_weight         4100.00
_space_group_crystal_system      cubic
_space_group_IT_number           211
_space_group_name_Hall           'I 4 2 3'
_space_group_name_H-M_alt        'I 4 3 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-11 deposited with the CCDC.	2022-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.543(8)
_cell_length_b                   39.543(8)
_cell_length_c                   39.543(8)
_cell_measurement_reflns_used    368
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.42
_cell_volume                     61831(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            153885
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.185
_exptl_absorpt_coefficient_mu    3.422
_exptl_absorpt_correction_T_max  0.4817
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             31788
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.576
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         10122
_refine_ls_number_restraints     870
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+529.3725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8747
_reflns_number_total             10122
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00117a2.cif
_cod_data_source_block           2_a_sq
_cod_original_cell_volume        61830(38)
_cod_original_formula_sum        'C60 H42 Cu16.50 K6.75 O100.12 Pr3'
_cod_database_code               7709835
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.407
_shelx_estimated_absorpt_t_max   0.482
_shelx_res_checksum              95119
_shelx_fab_checksum              18423