Crystal structure and Hirshfeld surface analysis of 2,5-dibromoterephthalic acid ethylene glycol monosolvate
Khotchasanthong, Kenika; Jittirattanakun, Siripak; Jiajaroen, Suwadee; Theppitak, Chatphorn; Chainok, Kittipong; Acta Crystallographica Section E 75 (2019) 1228–1231; doi:10.1107/S2056989019010260

data_2243029
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 2,5-dibromoterephthalic acid ethylene glycol monosolvate
;
_journal_coeditor_code           WM5512
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1228
_journal_page_last               1231
_journal_paper_doi               10.1107/S2056989019010260
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C8 H4 Br2 O4, C2 H6 O2'
_chemical_formula_moiety         'C8 H4 Br2 O4, C2 H6 O2'
_chemical_formula_sum            'C10 H10 Br2 O6'
_chemical_formula_weight         386.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                96.701(5)
_cell_angle_beta                 93.930(5)
_cell_angle_gamma                90.575(5)
_cell_formula_units_Z            1
_cell_length_a                   4.2823(6)
_cell_length_b                   6.2607(9)
_cell_length_c                   11.5497(17)
_cell_measurement_reflns_used    5153
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.821
_cell_measurement_theta_min      3.277
_cell_volume                     306.76(8)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296
_diffrn_detector                 'BRUKER PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle KAPPA CCD diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST CMOS PHOTON II'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9075
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_min         3.277
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.623
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_description       block
_exptl_crystal_F_000             188
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2018)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1208
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0175P)^2^+0.2228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                1076
_reflns_number_total             1208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5512sup1.cif
_cod_data_source_block           I
_cod_database_code               2243029
_cod_database_fobs_code          2243029
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.417
_shelx_hkl_checksum              21572
_shelx_res_checksum              2502