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_7116829
_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_moiety         'C84 H68 N12 O4 Zn2, 3 C2 F3 O2, 3 C2 F3 O'
_chemical_formula_sum            'C96 H68 F18 N12 O13 Zn2'
_chemical_formula_weight         2070.36
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-03-26 deposited with the CCDC.
2015-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.065(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.874(4)
_cell_length_b                   8.3311(9)
_cell_length_c                   29.743(3)
_cell_measurement_temperature    100(2)
_cell_volume                     10211.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20566
_diffrn_reflns_theta_full        46.74
_diffrn_reflns_theta_max         46.74
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.9722
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         8688
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1479P)^2^+35.2608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1931
_reflns_number_gt                8191
_reflns_number_total             8688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07392d2.cif
_cod_data_source_block           ekn026s_sq_d
_cod_original_cell_volume        10212.0(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7116829