Broadening the catalytic region from the cavity to windows by M<sub>6</sub>L<sub>12</sub> nanospheres in cyclizations.
Xu, Meiling; Sun, Bin; Poole, 3rd, David A; Bobylev, Eduard O.; Jing, Xu; Wu, Jinguo; He, Cheng; Duan, Chunying; Reek, Joost N. H.; Chemical science 14 (2023) 11699–11707; doi:10.1039/d3sc02998k

data_1569943
_publ_section_title
;
 Broadening the catalytic region from the cavity to windows by
 M<sub>6</sub>L<sub>12</sub> nanospheres in cyclizations.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11699
_journal_page_last               11707
_journal_paper_doi               10.1039/d3sc02998k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C37 H42 Au Cl N4'
_chemical_formula_weight         775.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2790(4)
_cell_length_b                   15.5601(6)
_cell_length_c                   24.1767(10)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.56
_cell_volume                     3490.7(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21530
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.351
_exptl_absorpt_coefficient_mu    4.321
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       Block
_exptl_crystal_F_000             1552
_refine_diff_density_max         7.438
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.246
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6013
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1273P)^2^+37.5122P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1795
_reflns_Friedel_coverage         0.745
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                5885
_reflns_number_total             6013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc02998k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1569942--1569944.cif.'
_cod_database_code               1569943
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              33754