1-Nitrobenzo[<i>c</i>]cinnoline
Hökelek, Tuncer; Kılıç, Emine; Aktan, Selami; Acta Crystallographica Section C 55 (1999) 383–385; doi:10.1107/S0108270198013560

data_2008275
_publ_section_title
;
 1-Nitrobenzo[<i>c</i>]cinnoline
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              383
_journal_page_last               385
_journal_paper_doi               10.1107/S0108270198013560
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H7 N3 O2'
_chemical_formula_sum            'C12 H7 N3 O2'
_chemical_formula_weight         225.206
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 103.28(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8940(10)
_cell_length_b                   13.8920(10)
_cell_length_c                   9.5560(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      9
_cell_volume                     1019.9(2)
_computing_cell_refinement       MolEN
_computing_data_collection       'MolEN (Fair, 1990)'
_computing_data_reduction        MolEN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2312
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1044
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.4666
_exptl_crystal_density_method    none
_exptl_crystal_description       block-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1715
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1 / [\s(F)^2^ + (0.02 F)^2^ + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          1715
_reflns_number_total             2062
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            ka1302.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1 / [\s(F)^2^ + (0.02 F)^2^
+ 1.0] ' 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)^2^ + (0.02 F)^2^ + 1.0]'.

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               2008275