2,3-Dichloro-3',4'-dihydroxybiphenyl
Dhakal, Ram; Parkin, Sean; Lehmler, Hans-Joachim; IUCrData 4 (2019) x190662–; doi:10.1107/S241431461900662X

data_1551060
_publ_section_title
;
 2,3-Dichloro-3',4'-dihydroxybiphenyl
;
_journal_coeditor_code           SJ4205
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190662
_journal_paper_doi               10.1107/S241431461900662X
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C12 H8 Cl2 O2'
_chemical_formula_moiety         'C12 H8 Cl2 O2'
_chemical_formula_sum            'C12 H8 Cl2 O2'
_chemical_formula_weight         255.08
_chemical_name_common
;
2,3-Dichloro-3',4'-dihydroxybiphenyl
;
_chemical_name_systematic
;
4-(2,3-Dichlorophenyl)benzene-1,2-diol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.762(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.8542(4)
_cell_length_b                   19.9526(11)
_cell_length_c                   7.6704(4)
_cell_measurement_reflns_used    7512
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      1.00
_cell_volume                     1043.70(10)
_computing_cell_refinement
;
<i>SCALEPACK</i> (Otwinowski & Minor, 2006)
;
_computing_data_collection
;
<i>COLLECT</i> (Nonius, 1998)
;
_computing_data_reduction
;
<i>DENZO-SMN</i> (Otwinowski & Minor, 2006)
;
_computing_molecular_graphics
;
<i>XP in SHELXTL</i> (Sheldrick, 2008)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans at fixed \c = 55\%'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0839
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6305
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.041
_diffrn_source                   'fine-focus sealed-tube'
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SCALEPACK</i>; Otwinowski & Minor, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0177P)^2^+0.1242P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                1333
_reflns_number_total             1834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4205sup1.cif
_cod_data_source_block           I
_cod_database_code               1551060
_cod_database_fobs_code          1551060
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.942
_shelx_hkl_checksum              12234
_shelx_res_checksum              55484