3-Nitrobiphenyl
Rajnikant; Watkin, D.; Tranter, G.; Acta Crystallographica Section C 51 (1995) 2071–2073; doi:10.1107/S0108270195003593

data_2003964
_publ_section_title
;
 3-Nitrobiphenyl
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2071
_journal_page_last               2073
_journal_paper_doi               10.1107/S0108270195003593
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_sum            'C12 H9 N O2'
_chemical_formula_weight         199.2
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.414(2)
_cell_length_b                   11.981(2)
_cell_length_c                   22.826(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    290
_cell_measurement_theta_max      24
_cell_measurement_theta_min      0
_cell_volume                     2027.6(8)
_computing_data_collection       'Enraf-Nonius FAST SYSTEM'
_computing_data_reduction
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_molecular_graphics    'CAMERON (Pearce, Watkin & Prout, 1992)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius FAST'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0127
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8063
_diffrn_reflns_theta_max         25
_exptl_absorpt_coefficient_mu    0.0840
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_description       'thick hexagonal plate'
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.383
_refine_ls_extinction_coef       87.06
_refine_ls_extinction_method     'secondary (Larson, 1969)'
_refine_ls_goodness_of_fit_obs   0.83
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     272
_refine_ls_number_reflns         805
_refine_ls_R_factor_obs          0.0450
_refine_ls_shift/esd_max         0.260
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;                    (weight){1 - [\d(F)/6\s(F)]^2^}^2^,
weighting coefficients: 21.1, -3.6, 12.9
;
_refine_ls_wR_factor_obs         0.0571
_reflns_number_observed          805
_reflns_number_total             1781
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1254.cif
_cod_data_source_block           ab1254a
_cod_original_cell_volume        2027.57
_cod_database_code               2003964