4-Methoxy-11-oxo-5-azabenzo[<i>b</i>]fluorene <i>N</i>-Oxide and its Free Base
Kubicki, M.; Borowiak, T.; Antkowiak, W. Z.; Acta Crystallographica Section C 51 (1995) 462–465; doi:10.1107/S0108270194010528

data_2003228
_publ_section_title
;
 4-Methoxy-11-oxo-5-azabenzo[<i>b</i>]fluorene <i>N</i>-Oxide and its
 Free Base
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              462
_journal_page_last               465
_journal_paper_doi               10.1107/S0108270194010528
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C17 H11 N O2'
_chemical_formula_sum            'C17 H11 N O2'
_chemical_formula_weight         261.27
_chemical_name_systematic
;
1-methoxy-5-oxo-11-azabenzo[b]fluorene
;
_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                90.00
_cell_angle_beta                 111.91(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.470(1)
_cell_length_b                   20.033(2)
_cell_length_c                   8.970(2)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      13.31
_cell_volume                     1245.4(4)
_computing_cell_refinement       'P2~1~ Standard'
_computing_data_collection       'P2~1~ Standard'
_computing_data_reduction        'PRADIR (Jask\'olski, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P2~1~'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  'not determined'
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1203
_diffrn_reflns_theta_max         57.33
_diffrn_reflns_theta_min         4.41
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  1.10
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       'thin prism'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.875
_refine_ls_goodness_of_fit_obs   2.423
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.056
_refine_ls_restrained_S_obs      2.423
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_obs          0.0771
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0300P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1765
_refine_ls_wR_factor_obs         0.1561
_reflns_number_observed          743
_reflns_number_total             1203
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1206.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.0300P)^2^] where P = (F~o~^2^+2F~c~^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~^2^)+(0.0300P)^2^] where P = (F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003228