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_7128830
_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
;
2021-06-14 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                80.770(5)
_cell_angle_beta                 68.896(4)
_cell_angle_gamma                70.524(4)
_cell_formula_units_Z            4
_cell_length_a                   15.711(2)
_cell_length_b                   19.883(3)
_cell_length_c                   20.217(3)
_cell_measurement_reflns_used    44399
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.390
_cell_measurement_theta_min      2.062
_cell_volume                     5548.9(14)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0639
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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            439896
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.390
_diffrn_reflns_theta_min         2.062
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       block
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.056
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Flack x determined using 18152 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   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2599
_refine_ls_number_reflns         44399
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1744P)^2^+3.0014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2254
_refine_ls_wR_factor_ref         0.2394
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.963
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                40364
_reflns_number_total             44399
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03531b2.cif
_cod_data_source_block           MX@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_original_cell_volume        5548.9(13)
_cod_database_code               7128830
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              27347
_shelx_fab_checksum              63204