Dynamic stereoisomerization in inherently chiral bimetallic [2]catenanes
Prakasam, Thirumurugan; Lusi, Matteo; Nauha, Elisa; Olsen, John-Carl; Sy, Mohamadou; Platas-Iglesias, Carlos; Charbonnière, Loïc J.; Trabolsi, Ali; Chemical Communications (Cambridge, United Kingdom) 51 (2015) 5840–5843; doi:10.1039/c4cc07392d

data_7116956
_publ_section_title
;
 Dynamic stereoisomerization in inherently chiral bimetallic [2]catenanes
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   27
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              5840
_journal_page_last               5843
_journal_paper_doi               10.1039/c4cc07392d
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C88 H60 F12 N12 O12 Zn2'
_chemical_formula_weight         1836.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-03-26 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.213(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1943(5)
_cell_length_b                   26.8625(17)
_cell_length_c                   42.167(3)
_cell_measurement_temperature    100(2)
_cell_volume                     9281.7(10)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.411
_diffrn_measured_fraction_theta_max 0.921
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.411
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            37890
_diffrn_reflns_point_group_measured_fraction_full 0.411
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         18.993
_diffrn_reflns_theta_min         0.899
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_correction_T_min  0.5041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       needle
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1486P)^2^+50.1530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5066
_reflns_number_total             6894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7116828
_cod_data_source_file            c4cc07392d2.cif
_cod_data_source_block           C:\c_p21np
_cod_database_code               7116956
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.889
_shelxl_version_number           2013-3
_shelx_res_checksum              93498