s-Block metal ions induce structural transformations between figure-eight and double trefoil knots
Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin; Chemical Science 11 (2020) 1226–1232; doi:10.1039/C9SC05796J

data_1557438
_publ_section_title
;
 s-Block metal ions induce structural transformations between figure-eight
 and double trefoil knots
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1226
_journal_page_last               1232
_journal_paper_doi               10.1039/C9SC05796J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C327 F3 K2 N48 O17 Rh12 S, 6.56(C F3 O3 S), C O, 0.44(C F3), 0.44(O3 S), 4(O)'
_chemical_formula_sum            'C333 H250 F35 K2 N99 O100 Rh12 S7'
_chemical_formula_weight         9440.85
_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_primary     iterative
_audit_creation_date             2019-11-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                72.977(3)
_cell_angle_beta                 89.886(4)
_cell_angle_gamma                76.760(4)
_cell_formula_units_Z            2
_cell_length_a                   22.5096(15)
_cell_length_b                   25.221(2)
_cell_length_c                   39.360(3)
_cell_measurement_temperature    173(2)
_cell_volume                     20747(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_number            84738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.000
_diffrn_reflns_theta_min         2.791
_exptl_absorpt_coefficient_mu    3.467
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             9492
_refine_diff_density_max         10.959
_refine_diff_density_min         -2.375
_refine_diff_density_rms         0.423
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4439
_refine_ls_number_reflns         84738
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      2.131
_refine_ls_R_factor_all          0.2025
_refine_ls_R_factor_gt           0.1885
_refine_ls_shift/su_max          12.670
_refine_ls_shift/su_mean         0.084
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.6831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4726
_refine_ls_wR_factor_ref         0.4884
_reflns_Friedel_coverage         0.000
_reflns_number_gt                68428
_reflns_number_total             84738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_original_cell_volume        20748(3)
_cod_database_code               1557438
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Shared sites
{C23, C23'}
2. Restrained distances
 C14I-C15I
 1.4 with sigma of 0.02
 C11I-C16I = C12I-C17I = C13I-C18I = C14I-C19I = C15I-C20I
 1.48 with sigma of 0.02
 C16I-C17I = C17I-C18I = C18I-C19I = C19I-C20I = C16I-C20I
 3.2 with sigma of 0.03
 C341-O57
 1.42 with sigma of 0.03
 C326-F5 = C432-F22' = C432-F23' = C432-F24'
 1.32 with sigma of 0.02
 S1-O15
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23) = Uanis(C23')
4. Others
 Sof(C432)=Sof(F22')=Sof(F23')=Sof(F24')=Sof(S8')=Sof(O34')=Sof(O35')=
 Sof(O36')=1-FVAR(1)
 Sof(S8)=Sof(C332)=Sof(O34)=Sof(O35)=Sof(O36)=Sof(F22)=Sof(F23)=Sof(F24)=FVAR(1)
 Sof(C11K)=Sof(C12K)=Sof(C13K)=Sof(C14K)=Sof(C15K)=Sof(C16K)=Sof(C17K)=
 Sof(C18K)=Sof(C19K)=Sof(C20K)=1-FVAR(2)
 Sof(C1K)=Sof(C2K)=Sof(C3K)=Sof(C4K)=Sof(C5K)=Sof(C6K)=Sof(C7K)=Sof(C8K)=
 Sof(C9K)=Sof(C10K)=FVAR(2)
 Sof(C23')=Sof(C24')=Sof(C25')=Sof(C26')=Sof(C27')=Sof(C28')=1-FVAR(3)
 Sof(C23)=Sof(C24)=Sof(C25)=Sof(C26)=Sof(C27)=Sof(C28)=FVAR(3)
 Sof(C11I)=Sof(C12I)=Sof(C13I)=Sof(C14I)=Sof(C15I)=Sof(C16I)=Sof(C17I)=
 Sof(C18I)=Sof(C19I)=Sof(C20I)=1-FVAR(4)
 Sof(C1I)=Sof(C2I)=Sof(C3I)=Sof(C4I)=Sof(C5I)=Sof(C6I)=Sof(C7I)=Sof(C8I)=
 Sof(C9I)=Sof(C10I)=FVAR(4)
5.a :
 C11I(C12I,C13I,C14I,C15I), C1K(C2K,C3K,C4K,C5K,C6K,C7K,C8K,C9K,C10K,C11K,C12K,
 C13K,C14K,C15K,C16K,C17K,C18K,C19K,C20K)
;
_shelx_res_checksum              11668
_olex2_submission_special_instructions 'No special instructions were received'