Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond on Structure and Electronic Properties.
Cirulli, Martina; Kaur, Amanpreet; Lewis, James E. M.; Zhang, Zhihui; Kitchen, Jonathan A.; Goldup, Stephen M.; Roessler, Maxie M.; Journal of the American Chemical Society 141 (2019) 879–889; doi:10.1021/jacs.8b09715

data_4133345
_publ_section_title
;
 Rotaxane-Based Transition Metal Complexes: Effect of the Mechanical Bond
 on Structure and Electronic Properties.
;
_journal_issue                   2
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              879
_journal_page_last               889
_journal_paper_doi               10.1021/jacs.8b09715
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C71 H86 Cl2 N9 O10.5 Zn'
_chemical_formula_weight         1369.75
_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_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                78.626(2)
_cell_angle_beta                 79.1560(10)
_cell_angle_gamma                84.487(2)
_cell_formula_units_Z            4
_cell_length_a                   17.6101(3)
_cell_length_b                   19.8415(5)
_cell_length_c                   21.9561(4)
_cell_measurement_temperature    100(2)
_cell_volume                     7372.9(3)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.965
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1289
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            162000
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.387
_diffrn_reflns_theta_min         3.432
_exptl_absorpt_coefficient_mu    1.625
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.890
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.449
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1641
_refine_ls_number_reflns         27685
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.449
_refine_ls_R_factor_all          0.1638
_refine_ls_R_factor_gt           0.1364
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.3981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17746
_reflns_number_total             27685
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b09715_si_014.cif
_cod_data_source_block           6-Zn(II)
_cod_depositor_comments
;

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C142 H172 Cl4 N18 O21 Zn2'
_cod_original_formula_weight         2739.51
_cod_original_formula_units_Z            2
_cod_database_code               4133345
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              26346
_shelx_hkl_checksum              54941