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_7709832
_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_formula_sum            'C40 H28 Ce2.02 Cu10.98 K6.7 O70.58'
_chemical_formula_weight         2880.76
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 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            4
_cell_length_a                   23.212(3)
_cell_length_b                   23.212(3)
_cell_length_c                   18.090(3)
_cell_measurement_reflns_used    1232
_cell_measurement_temperature    423(2)
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      2.26
_cell_volume                     9747(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      423(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.986
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44073
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         2.775
_exptl_absorpt_coefficient_mu    3.651
_exptl_absorpt_correction_T_max  0.6482
_exptl_absorpt_correction_T_min  0.4867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_description       block
_exptl_crystal_F_000             5280
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+96.5651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1624
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5345
_reflns_number_total             6032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00117a2.cif
_cod_data_source_block           2_b
_cod_original_cell_volume        9747(3)
_cod_original_formula_sum        'C40 H28 Ce2.02 Cu10.98 K6.70 O70.58'
_cod_database_code               7709832
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.487
_shelx_estimated_absorpt_t_max   0.648
_shelx_res_checksum              49395