A flexible molecular organic crystal with π–π bonding for the highly selective recognition of hydrogen isotopes
Lei, Min; Jiang, Lisha; Wang, Chunhui; Song, Jianxin; Liu, Wei; Qiu, Jie; CrystEngComm 27 (2025) 2591–2599; doi:10.1039/D5CE00221D

data_7250170
_publ_section_title
;
 A flexible molecular organic crystal with \p--\p bonding for the highly
 selective recognition of hydrogen isotopes
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2591
_journal_page_last               2599
_journal_paper_doi               10.1039/D5CE00221D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C38 H41 O12 S4'
_chemical_formula_weight         817.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-02-28 deposited with the CCDC.	2025-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.989(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.809(3)
_cell_length_b                   18.499(2)
_cell_length_c                   10.0983(12)
_cell_measurement_reflns_used    1406
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.59
_cell_volume                     3866.1(8)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_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  0.0537
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15355
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.202
_exptl_absorpt_coefficient_mu    0.308
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       rod
_exptl_crystal_F_000             1716
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     270
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0772
_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^)+(0.0540P)^2^+17.2658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3525
_reflns_number_total             4768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00221d2.cif
_cod_data_source_block           20230406_0m
_cod_depositor_comments          'Adding full bibliography for 7250170.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250170
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              65031