Tuning the porosity of triangular supramolecular adsorbents for superior haloalkane isomer separations
Hua, Bin; Ding, Yanjun; Alimi, Lukman O.; Moosa, Basem; Zhang, Gengwu; Baslyman, Walaa S.; Sessler, Jonathan; Khashab, Niveen M.; Chemical Science  (2021) –; doi:10.1039/D1SC03509F

data_1564599
_publ_section_title
;
 Tuning the porosity of triangular supramolecular adsorbents for superior
 haloalkane isomer separations
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03509F
_journal_year                    2021
_chemical_formula_moiety         'C45 H54 N6, 0.5(C5 H11 Cl)'
_chemical_formula_sum            'C47.5 H59.5 Cl0.5 N6'
_chemical_formula_weight         732.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-25 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.401(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.933(2)
_cell_length_b                   11.7740(6)
_cell_length_c                   22.6543(13)
_cell_measurement_reflns_used    5915
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.33
_cell_volume                     8485.4(8)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.1378
_diffrn_reflns_av_unetI/netI     0.1220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85840
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         2.213
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       Block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   0.990
_exptl_transmission_factor_min   0.987
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Flack x determined using 3688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(8)
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     975
_refine_ls_number_reflns         20836
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1702
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1342P)^2^+8.1311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2155
_refine_ls_wR_factor_ref         0.2764
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                11721
_reflns_number_total             20836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03509f2.cif
_cod_data_source_block           LA_BH_TA1CP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

2022-04-19
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95 H119 Cl N12'
_cod_original_formula_weight         1464.46
_cod_original_formula_moiety         'C95 H119 Cl N12'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1564599
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              2093
_shelx_hkl_checksum              81011