1-Chloro-4-hydroxyanthraquinone
Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) o3230–o3231; doi:10.1107/S1600536805028400

data_2207007
_publ_section_title
;
 1-Chloro-4-hydroxyanthraquinone
;
_journal_coeditor_code           LH6495
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3230
_journal_page_last               o3231
_journal_paper_doi               10.1107/S1600536805028400
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H7 Cl O3'
_chemical_formula_moiety         'C14 H7 Cl O3'
_chemical_formula_sum            'C14 H7 Cl O3'
_chemical_formula_weight         258.65
_chemical_name_systematic
;
1-Chloro-4-hydroxyanthraquinone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4180(7)
_cell_length_b                   10.2724(9)
_cell_length_c                   14.2620(10)
_cell_measurement_reflns_used    1782
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.4
_cell_volume                     1086.72(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6405
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.113P)^2^+0.225P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.164
_refine_ls_wR_factor_ref         0.200
_reflns_number_gt                1306
_reflns_number_total             2366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6495.cif
_cod_data_source_block           I
_cod_original_cell_volume        1086.7(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207007
_cod_database_fobs_code          2207007