1,4-Dichloronaphthalene-2,3-diol
Ahn, Paul D.; Bishop, Roger; Craig, Donald C.; Scudder, Marcia L.; Acta Crystallographica Section E 65 (2009) o636–; doi:10.1107/S1600536809004310

data_2221208
_publ_section_title
;
 1,4-Dichloronaphthalene-2,3-diol
;
_journal_coeditor_code           TK2370
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o636
_journal_paper_doi               10.1107/S1600536809004310
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H6 Cl2 O2'
_chemical_formula_moiety         'C10 H6 Cl2 O2'
_chemical_formula_sum            'C10 H6 Cl2 O2'
_chemical_formula_weight         229.1
_chemical_name_systematic
;
1,4-Dichloronaphthalene-2,3-diol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0037(4)
_cell_length_b                   11.5890(10)
_cell_length_c                   15.546(2)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      30
_cell_measurement_theta_min      25
_cell_volume                     901.48(16)
_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    'ORTEPII (Farrugia, 1997)'
_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
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1022
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_abs_structure_details
;
Flack (1983), 0 Friedel pairs
;
_refine_ls_abs_structure_Flack   0.020(10)
_refine_ls_extinction_coef       1.30(10)
_refine_ls_extinction_method     '(Coppens & Hamilton, 1970)'
_refine_ls_goodness_of_fit_ref   1.38
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1022
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.007
_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         0.034
_reflns_number_gt                958
_reflns_number_total             1022
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2370.cif
_cod_data_source_block           I
_cod_original_cell_volume        901.5(2)
_cod_database_code               2221208
_cod_database_fobs_code          2221208