Supramolecular patterns in the crystal structures of 1,3,5-trisubstituted 2,4,6-triethylbenzenes bearing halogenophenoxy groups
Ebersbach, Ben; Seichter, Wilhelm; Schwarzer, Anke; Mazik, Monika; CrystEngComm 25 (2023) 137–153; doi:10.1039/D2CE01203K

data_7245853
_publ_section_title
;
 Supramolecular patterns in the crystal structures of 1,3,5-trisubstituted
 2,4,6-triethylbenzenes bearing halogenophenoxy groups
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              137
_journal_page_last               153
_journal_paper_doi               10.1039/D2CE01203K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C33 H27 Br9 O3'
_chemical_formula_sum            'C33 H27 Br9 O3'
_chemical_formula_weight         1190.73
_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
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_audit_update_record
;
2022-08-24 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   10.9463(5)
_cell_length_c                   27.261(2)
_cell_measurement_reflns_used    23020
_cell_measurement_temperature    153(2)
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_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material
;
<i>WinGX</i> (Farrugia, 2012), <i>publCIF</i> (Westrip, 2010), <i>SHELXLE</i>
 (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      153
_diffrn_detector                 'image plate (34 cm diameter)'
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_diffrn_detector_type            STOE
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      ' 528 frames, detector distance = 130 mm'
_diffrn_measurement_device       '2-circle goniometer'
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_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
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_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0264
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_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
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_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29182
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
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_exptl_absorpt_coefficient_mu    9.324
_exptl_absorpt_correction_T_max  0.4064
_exptl_absorpt_correction_T_min  0.2171
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Area (STOE)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0530P)^2^+66.8816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1149
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5836
_reflns_number_total             7232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01203k2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7245849--7245855.cif.'
_cod_original_cell_volume        7764.6(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245853
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.173
_shelx_estimated_absorpt_t_max   0.938
_shelx_res_checksum              17153
_shelx_hkl_checksum              99866
_shelx_fab_checksum              56072