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_1557437
_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_sum            'C172 H168 Ca F21 N24 O30 Rh6 S7'
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_space_group_crystal_system      hexagonal
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_space_group_name_Hall           'P 6c'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           GaK\a
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_diffrn_reflns_av_unetI/netI     0.0300
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_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.273(15)
_refine_ls_extinction_coef       0.00051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.068
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+8.6199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.946
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_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13072
_reflns_number_total             13702
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_original_cell_volume        10039(5)
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_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.526
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