4-Nitro-9,10-dihydrophenanthrene and a polymorphic form of 4-nitrophenanthrene
Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji; Yoshimura, Kimihiro; Yagi, Mikio; Higuchi, Jiro; Acta Crystallographica Section C 57 (2001) 1462–1464; doi:10.1107/S0108270101017474

data_2012401
_publ_section_title
;
 4-Nitro-9,10-dihydrophenanthrene and a polymorphic form of
 4-nitrophenanthrene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1462
_journal_page_last               1464
_journal_paper_doi               10.1107/S0108270101017474
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C14 H11 N O2'
_chemical_formula_moiety         'C14 H11 N O2'
_chemical_formula_sum            'C14 H11 N O2'
_chemical_formula_weight         225.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.542(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6710(5)
_cell_length_b                   16.4284(8)
_cell_length_c                   7.8287(7)
_cell_measurement_reflns_used    3
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      55.0
_cell_volume                     1114.11(13)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993a)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1993b)'
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku U-200 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0140
_diffrn_reflns_av_sigmaI/netI    .0379
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1966
_diffrn_reflns_theta_full        62.42
_diffrn_reflns_theta_max         62.5
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .735
_exptl_absorpt_correction_T_max  .802
_exptl_absorpt_correction_T_min  .643
_exptl_absorpt_correction_type   'y scan'
_exptl_absorpt_process_details   '(North et al., 1968).'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             472
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .112
_refine_diff_density_min         -.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.093
_refine_ls_goodness_of_fit_obs   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          .0465
_refine_ls_R_factor_obs          .0355
_refine_ls_shift/esd_max         .001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^)+( 0.0417P)^2^+0.1823P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1004
_refine_ls_wR_factor_obs         .0928
_reflns_number_observed          1476
_reflns_number_total             1763
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ta1338.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2012401
_cod_database_fobs_code          2012401