4-Nitrophenanthrene
Taylor, Max R.; Thompson, Malcolm J.; Acta Crystallographica Section E 57 (2001) o9–o10; doi:10.1107/S1600536800018766

data_2200028
_publ_section_title
;
 4-Nitrophenanthrene
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o9
_journal_page_last               o10
_journal_paper_doi               10.1107/S1600536800018766
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H9 N1 O2'
_chemical_formula_moiety         'C14 H9 N1 O2'
_chemical_formula_sum            'C14 H9 N O2'
_chemical_formula_weight         223.23
_chemical_melting_point          354.9(3)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.061(2)
_cell_length_b                   12.449(3)
_cell_length_c                   11.132(3)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     1051.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction
'SAINT and Xtal3.4 ADDREF SORTRF (Hall et al., 1995)'
_computing_molecular_graphics    Xtal3.4
_computing_publication_material  'Xtal3.4 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.4 CRYLSQ'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      168(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measurement_device_type  'Bruker SMART P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_av_sigmaI/netI    .078
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13110
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .10
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .78
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          .72
_exptl_crystal_size_mid          .46
_exptl_crystal_size_min          .26
_refine_diff_density_max         .29
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_ref   .99
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1943
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w = 1/[\s^2^(Fo^2^)+(0.06Fo^2^)^2^+0.5Fo^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .12
_refine_ls_wR_factor_ref         .11
_reflns_number_gt                1945
_reflns_number_total             2135
_reflns_threshold_expression     Fsqd>0
_cod_data_source_file            cf6012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '81.5-82.0\%C' was changed to
'354.9(3)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '81.5-82.0 \%C' was changed to
'354.9(3)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H9 N1 O2'
_cod_database_code               2200028
_cod_database_fobs_code          2200028