Benzene-1,2,4,5-tetrol
Weare, Benjamin L.; Hoggett, Sean; Cull, William J.; Argent, Stephen P.; Khlobystov, Andrei N.; Brown, Paul D.; IUCrData 9 (2024) x240612–; doi:10.1107/S2414314624006126

data_1572026
_publ_section_title
;
 Benzene-1,2,4,5-tetrol
;
_journal_coeditor_code           BX4030
_journal_issue                   6
_journal_name_full               IUCrData
_journal_page_first              x240612
_journal_paper_doi               10.1107/S2414314624006126
_journal_volume                  9
_journal_year                    2024
_chemical_formula_iupac          'C6 H6 O4'
_chemical_formula_moiety         'C6 H6 O4'
_chemical_formula_sum            'C6 H6 O4'
_chemical_formula_weight         142.11
_chemical_name_common
;
1,2,4,5-Tetrahydroxybenzene
;
_chemical_name_systematic
;
Benzene-1,2,4,5-tetrol
;
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha                68.407(5)
_cell_angle_beta                 85.779(4)
_cell_angle_gamma                89.843(4)
_cell_formula_units_Z            4
_cell_length_a                   3.7474(2)
_cell_length_b                   11.6254(6)
_cell_length_c                   13.7771(8)
_cell_measurement_reflns_used    4683
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.5450
_cell_measurement_theta_min      3.4310
_cell_volume                     556.37(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro system (CCD 42.102a 64-bit; release 15-09-2023)(Rigaku OD,
2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.63a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8096
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.156
_diffrn_reflns_theta_min         3.461
_diffrn_source                   'rotating anode'
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.067
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         2185
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0799P)^2^+0.1541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                1842
_reflns_number_total             2185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bx4030.cif
_cod_data_source_block           I
_cod_database_code               1572026
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              45301
_shelx_res_checksum              23597