Crystal and molecular structure of 2-methyl-1,4-phenylene bis(3,5-dibromobenzoate)
Weeks, Nathan J.; Lauer, Moira K.; Balaich, Gary J.; Iacono, Scott T.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024006820

data_2023199
_publ_section_title
;
 Crystal and molecular structure of 2-methyl-1,4-phenylene
 bis(3,5-dibromobenzoate)
;
_journal_coeditor_code           WM5727
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024006820
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C21 H12 Br4 O4'
_chemical_formula_moiety         'C21 H12 Br4 O4'
_chemical_formula_sum            'C21 H12 Br4 O4'
_chemical_formula_weight         647.95
_chemical_name_systematic
;
2-Methyl-1,4-phenylene bis(3,5-dibromobenzoate)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                104.228(2)
_cell_angle_beta                 93.211(2)
_cell_angle_gamma                98.219(2)
_cell_formula_units_Z            1
_cell_length_a                   3.88750(10)
_cell_length_b                   9.3118(2)
_cell_length_c                   14.7772(3)
_cell_measurement_reflns_used    8434
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      68.7970
_cell_measurement_theta_min      3.0900
_cell_volume                     510.87(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2024)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
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Olex2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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SHELXL (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
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<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(3)
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_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9500
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.924
_diffrn_reflns_theta_min         3.099
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.543
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2024)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.106
_exptl_crystal_description       plate
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.00125(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2015<i>b</i>)
;
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_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0210P)^2^+0.7349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0482
_reflns_number_gt                1848
_reflns_number_total             1892
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5727.cif
_cod_data_source_block           I
_cod_database_code               2023199
_shelx_estimated_absorpt_t_min   0.363
_shelx_estimated_absorpt_t_max   0.883
_shelx_hkl_checksum              44277
_shelx_res_checksum              57262