3-Aminoxanthene-9-one
Terao, H.; Kakuta, A.; Fukazawa, Y.; Acta Crystallographica Section C 49 (1993) 2041–2042; doi:10.1107/S010827019300410X

data_2001268
_publ_section_title
;
 3-Aminoxanthene-9-one
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2041
_journal_page_last               2042
_journal_paper_doi               10.1107/S010827019300410X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H9 N O2'
_chemical_formula_weight         211.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.12(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   13.394(8)
_cell_length_b                   4.718(2)
_cell_length_c                   8.084(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      11
_cell_measurement_theta_min      8
_cell_volume                     497.5(6)
_diffrn_measurement_device       'Syntex R3'
_diffrn_measurement_method       2\q-\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1276
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.97-1.02
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.16
_refine_ls_goodness_of_fit_obs   1.83
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1116
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.18
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details     'w = 1/\s(|F~o~|)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1116
_reflns_number_total             1275
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            oh1020.cif
_cod_data_source_block           oh1020_structure_1_of_1
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s(|F~o~|)^2^' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s(|F~o~|)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        497.5(5)
_cod_database_code               2001268