Crystal structure of 1,2-bis(3,5-difluorophenyl)ethane-1,2-dione
Brown, Loren C.; Balaich, Gary J.; Acta Crystallographica Section E 77 (2021) 700–702; doi:10.1107/S2056989021005363

data_2243849
_publ_section_title
;
 Crystal structure of 1,2-bis(3,5-difluorophenyl)ethane-1,2-dione
;
_journal_coeditor_code           YK2148
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              700
_journal_page_last               702
_journal_paper_doi               10.1107/S2056989021005363
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C14 H6 F4 O2'
_chemical_formula_moiety         'C14 H6 F4 O2'
_chemical_formula_sum            'C14 H6 F4 O2'
_chemical_formula_weight         282.19
_chemical_name_systematic
;
1,2-Bis(3,5-difluorophenyl)ethane-1,2-dione
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_cell_length_c                   21.5265(4)
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_cell_measurement_temperature    100.0(3)
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_cell_measurement_theta_min      1.8890
_cell_volume                     1124.56(5)
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_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
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'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
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_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         1.892
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.679
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0435P)^2^+0.4818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0851
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_reflns_number_total             1202
_reflns_threshold_expression     'I > 2\s(I)'
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