NDI integrated rotaxane/catenane and their interactions with anions
Ghosh, Pradyut; Nandi, Mandira; Bej, Somnath; Dalton Transactions  (2022) –; doi:10.1039/D2DT01908F

data_7710957
_publ_section_title
;
 NDI integrated rotaxane/catenane and their interactions with anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01908F
_journal_year                    2022
_chemical_formula_moiety         'C41 H33 F3 N3 Na O11 S'
_chemical_formula_sum            'C41 H33 F3 N3 Na O11 S'
_chemical_formula_weight         855.75
_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-2016/6
_audit_update_record
;
2022-04-20 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.087(19)
_cell_angle_beta                 93.53(2)
_cell_angle_gamma                94.613(17)
_cell_formula_units_Z            2
_cell_length_a                   9.632(5)
_cell_length_b                   11.523(6)
_cell_length_c                   18.177(10)
_cell_measurement_reflns_used    1123
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.64
_cell_measurement_theta_min      2.25
_cell_volume                     2007.1(18)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10968
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        22.661
_diffrn_reflns_theta_max         22.661
_diffrn_reflns_theta_min         1.122
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_description       block
_exptl_crystal_F_000             884.0
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1391
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.2183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2679
_reflns_number_total             5249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01908f2.cif
_cod_data_source_block           PHENMCNa
_cod_original_cell_volume        2007.0(18)
_cod_database_code               7710957
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              85627