2,3-Dichlorobenzene-1,4-diol
Ahn, Paul D.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Acta Crystallographica Section E 65 (2009) o1103–; doi:10.1107/S1600536809014408

data_2221614
_publ_section_title
;
 2,3-Dichlorobenzene-1,4-diol
;
_journal_coeditor_code           BV2117
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1103
_journal_paper_doi               10.1107/S1600536809014408
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C6 H4 Cl2 O2'
_chemical_formula_moiety         'C6 H4 Cl2 O2'
_chemical_formula_sum            'C6 H4 Cl2 O2'
_chemical_formula_weight         179.0
_chemical_name_systematic
;
2,3-Dichlorobenzene-1,4-diol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 105.940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8310(10)
_cell_length_b                   11.347(2)
_cell_length_c                   12.962(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     683.2(2)
_computing_cell_refinement       'CAD-4 Manual (Schagen <i>et al.</i>,  1989)'
_computing_data_collection       'CAD-4 Manual (Schagen <i>et al.</i>,  1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and CrystalMaker (CrystalMaker Software,
2005)
;
_computing_publication_material  'local programs'
_computing_structure_refinement  'RAELS (Rae, 2000)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1449
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        21
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    8.021
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             360.0
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.87
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.034
_refine_ls_shift/su_max          0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.050
_reflns_number_gt                1187
_reflns_number_total             1290
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2117.cif
_cod_data_source_block           I
_cod_database_code               2221614
_cod_database_fobs_code          2221614