2-Hydroxy-1-methoxyanthraquinone monohydrate
Liu, Zhi-Meng; Jiao, Yuan-Qi; Acta Crystallographica Section E 65 (2009) o1523–; doi:10.1107/S1600536809021254

data_2222220
_publ_section_title
;
 2-Hydroxy-1-methoxyanthraquinone monohydrate
;
_journal_coeditor_code           BG2258
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1523
_journal_paper_doi               10.1107/S1600536809021254
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C15 H10 O4, H2 O'
_chemical_formula_moiety         'C15 H10 O4, H2 O'
_chemical_formula_sum            'C15 H12 O5'
_chemical_formula_weight         272.25
_chemical_name_systematic
;
2-Hydroxy-1-methoxyanthraquinone monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.462(3)
_cell_angle_beta                 102.364(3)
_cell_angle_gamma                100.653(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9583(19)
_cell_length_b                   8.269(2)
_cell_length_c                   10.188(2)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.60
_cell_volume                     620.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3218
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             284.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2198
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+0.0805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                1488
_reflns_number_total             2198
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2258.cif
_cod_data_source_block           I
_cod_database_code               2222220
_cod_database_fobs_code          2222220