Molecular Recognition and Adsorptive Separation of m-xylene by Trianglimine Crystals
Dey, Avishek; Chand, Santanu; Ghosh, Munmun; Altamimy, Monerah; Maity, Bholanath; Bhatt, Prashant; Bhat, Imtiaz; Cavallo, Luigi; Eddaoudi, Mohamed; Khashab, Niveen M.; Chemical Communications  (2021) –; doi:10.1039/D1CC03531B

data_7128831
_publ_section_title
;
 Molecular Recognition and Adsorptive Separation of m-xylene by
 Trianglimine Crystals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC03531B
_journal_year                    2021
_chemical_absolute_configuration ab
_chemical_formula_sum            'C66 H67.5 N6'
_chemical_formula_weight         944.75
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                81.409(15)
_cell_angle_beta                 69.174(14)
_cell_angle_gamma                70.838(14)
_cell_formula_units_Z            4
_cell_length_a                   15.649(8)
_cell_length_b                   19.895(11)
_cell_length_c                   20.237(11)
_cell_measurement_reflns_used    43402
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.574
_cell_measurement_theta_min      2.060
_cell_volume                     5559(5)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_unetI/netI     0.1882
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            130098
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.574
_diffrn_reflns_theta_min         2.060
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.025
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 4814 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.9(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2593
_refine_ls_number_reflns         43402
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1969
_refine_ls_R_factor_gt           0.0985
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1346P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2409
_refine_ls_wR_factor_ref         0.2840
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.909
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                17554
_reflns_number_total             43402
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03531b2.cif
_cod_data_source_block           MMX@1
_cod_depositor_comments
;

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C264 H270 N24'
_cod_original_formula_weight         3779.02
_cod_original_formula_units_Z            1
_cod_database_code               7128831
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              12052
_shelx_fab_checksum              63204