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_1557439
_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            'C170 H185 F24 N24 O34.5 Rh6 S8 Sr'
_chemical_formula_weight         4533.97
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 90.00(3)
_cell_angle_gamma                120.00(3)
_cell_formula_units_Z            2
_cell_length_a                   22.673(5)
_cell_length_b                   22.673(5)
_cell_length_c                   20.482(4)
_cell_measurement_reflns_used    9391
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      3.40
_cell_volume                     9118(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0921
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.940
_diffrn_reflns_theta_min         3.392
_exptl_absorpt_coefficient_mu    4.297
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_description       block
_exptl_crystal_F_000             4602
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.710
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         11512
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0868
_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^)+(0.0001P)^2^+181.9203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2097
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                9107
_reflns_number_total             11512
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc05796j2.cif
_cod_data_source_block           3a
_cod_depositor_comments
'Adding full bibliography for 1557437--1557441.cif.'
_cod_original_formula_sum        'C170 H185 F24 N24 O34.50 Rh6 S8 Sr'
_cod_database_code               1557439
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.565
_shelx_estimated_absorpt_t_max   0.649
_shelx_res_checksum              78013