Tetrameric H-shaped assemblies as a motif in inclusion crystals of bent-shaped host molecules having nitrophenol moieties
Kawahata, Masatoshi; Makino, Hayahide; Hyodo, Tadashi; Tominaga, Masahide; Yamaguchi, Kentaro; CrystEngComm 27 (2025) 7655–7661; doi:10.1039/D5CE00655D

data_7251096
_publ_section_title
;
 Tetrameric H-shaped assemblies as a motif in inclusion crystals of
 bent-shaped host molecules having nitrophenol moieties
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              7655
_journal_page_last               7661
_journal_paper_doi               10.1039/D5CE00655D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C22 H22 Br2 O2'
_chemical_formula_weight         478.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-06-02 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.293(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.123(3)
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_cell_length_c                   12.458(2)
_cell_measurement_reflns_used    6866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.21
_cell_volume                     1827.3(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (H\"ubschle et al., 2011)'
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16373
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.132
_diffrn_reflns_theta_min         1.617
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.451
_exptl_absorpt_correction_T_max  0.4588
_exptl_absorpt_correction_T_min  0.3349
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             960
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0158P)^2^+1.5939P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3174
_reflns_number_total             3361
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00655d2.cif
_cod_data_source_block           2a
_cod_depositor_comments
'Adding full bibliography for 7251093--7251096.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7251096
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.349
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              47421