4,5-Dihydroxy-1-nitroanthracene-9,10-dione
Yatsenko, A. V.; Paseshnichenko, K. A.; Popov, S. I.; Acta Crystallographica Section C 52 (1996) 3258–3260; doi:10.1107/S0108270196011754

data_2005784
_publ_section_title
;
 4,5-Dihydroxy-1-nitroanthracene-9,10-dione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3258
_journal_page_last               3260
_journal_paper_doi               10.1107/S0108270196011754
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C14 H7 N1 O6'
_chemical_formula_sum            'C14 H7 N O6'
_chemical_formula_weight         285.21
_chemical_name_common            4,5-dihydroxy-1-nitro-anthraquinone
_chemical_name_systematic
;
 4,5-dihydroxy-1-nitro-9,10-anthracenedione
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 109.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.739(3)
_cell_length_b                   15.452(5)
_cell_length_c                   14.522(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      15.7
_cell_volume                     2270.3(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       'profile data from \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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8309
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.99
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow--orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.912
_refine_ls_goodness_of_fit_obs   1.111
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_restrained_S_obs      1.111
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         -0.063
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.066P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1204
_refine_ls_wR_factor_obs         0.1065
_reflns_number_observed          2304
_reflns_number_total             4004
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1211.cif
_cod_data_source_block           nitro
_cod_original_cell_volume        2270.3(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H7 N1 O6'
_cod_database_code               2005784