Prism[n]arene-alkyl dibromide (n = 5, 6) synergy: molecular affinity in the solid state
Vinodh, Mickey; Abdeljaber, Nour O.; Alipour, Fatemeh H.; Al-Azemi, Talal F.; CrystEngComm 27 (2025) 1873–1878; doi:10.1039/D4CE01320D

data_7250037
_publ_section_title
;
 Prism[n]arene-alkyl dibromide (n = 5, 6) synergy: molecular affinity in
 the solid state
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1873
_journal_page_last               1878
_journal_paper_doi               10.1039/D4CE01320D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C90 H96 O12, 2(C6 H12 Br2)'
_chemical_formula_sum            'C102 H120 Br4 O12'
_chemical_formula_weight         1857.61
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.0540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.7491(9)
_cell_length_b                   10.4816(2)
_cell_length_c                   23.9295(5)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.3420
_cell_measurement_theta_min      3.8644
_cell_volume                     9291.7(3)
_computing_cell_refinement       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_data_collection       'CrystalClear 2.1 (Rigaku, 2016)'
_computing_data_reduction        'CrystalClear 2.1 (Rigaku, 2016)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63214
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.713
_diffrn_reflns_theta_max         66.713
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    2.587
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       Block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0494
_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^)+(0.0661P)^2^+15.9923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6467
_reflns_number_total             8140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01320d2.cif
_cod_data_source_block           PS6_HexBr2
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250036--7250039.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250037
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.613
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              75440