#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003964.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003964
loop_
_publ_author_name
Rajnikant
'Watkin, D.'
'Tranter, G.'
_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       'ω/2θ 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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(101) 0.060(1) -0.1518(6) -0.0779(3) 0.058(2)
C(102) 0.080(1) -0.0706(6) -0.1201(3) 0.064(2)
C(103) 0.064(1) -0.0993(7) -0.1784(3) 0.078(2)
C(104) 0.029(1) -0.2052(7) -0.1975(4) 0.082(2)
C(105) 0.008(1) -0.2860(7) -0.1549(4) 0.081(2)
C(106) 0.025(1) -0.2598(6) -0.0961(4) 0.070(2)
C(107) 0.077(1) -0.1243(6) -0.0140(3) 0.054(2)
C(108) 0.177(1) -0.0342(6) 0.0050(3) 0.061(2)
C(109) 0.192(1) -0.0087(7) 0.0641(4) 0.070(2)
C(110) 0.104(1) -0.0739(8) 0.1052(4) 0.074(2)
C(111) 0.000(1) -0.1627(7) 0.0870(3) 0.073(2)
C(112) -0.014(1) -0.1885(6) 0.0284(3) 0.065(2)
N(113) 0.082(1) -0.0094(7) -0.2219(4) 0.104(2)
O(114) 0.085(1) -0.0342(6) -0.2736(3) 0.134(2)
O(115) 0.094(1) 0.0866(6) -0.2058(3) 0.113(2)
C(201) 0.081(1) 0.4066(6) 0.0742(3) 0.056(2)
C(202) 0.055(1) 0.3249(6) 0.1181(3) 0.064(2)
C(203) 0.048(1) 0.3547(7) 0.1750(3) 0.077(2)
C(204) 0.067(1) 0.4638(8) 0.1936(4) 0.085(2)
C(205) 0.090(1) 0.5430(7) 0.1527(4) 0.085(2)
C(206) 0.097(1) 0.5154(6) 0.0937(4) 0.071(2)
C(207) 0.087(1) 0.3755(6) 0.0111(3) 0.054(2)
C(208) 0.005(1) 0.2799(6) -0.0086(3) 0.061(2)
C(209) 0.013(1) 0.2503(6) -0.0683(3) 0.069(2)
C(210) 0.103(1) 0.3163(7) -0.1066(3) 0.074(2)
C(211) 0.187(1) 0.4123(7) -0.0882(3) 0.074(2)
C(212) 0.178(1) 0.4413(6) -0.0296(3) 0.064(2)
N(213) 0.022(1) 0.2667(7) 0.2187(3) 0.104(2)
O(214) -0.003(1) 0.1725(6) 0.2024(3) 0.121(2)
O(215) 0.019(1) 0.2922(6) 0.2703(3) 0.130(2)
H(1021) 0.1022 0.0084 -0.1084 0.0633
H(1041) 0.0266 -0.2252 -0.2404 0.0782
H(1051) -0.0296 -0.3648 -0.1662 0.0779
H(1061) 0.0110 -0.3203 -0.0662 0.6777
H(1081) 0.2417 0.0140 -0.0239 0.0607
H(1091) 0.2688 0.0547 0.0779 0.0665
H(1101) 0.1188 -0.0569 0.1479 0.0694
H(1111) -0.0693 -0.2070 0.1167 0.0692
H(1121) -0.0909 -0.2542 0.0159 0.0631
H(2021) 0.0436 0.2449 0.1070 0.0630
H(2041) 0.0673 0.4839 0.2362 0.0815
H(2051) 0.0997 0.6237 0.1653 0.0795
H(2061) 0.1099 0.5766 0.0645 0.0685
H(2081) -0.0627 0.2308 0.0201 0.0590
H(2091) -0.0484 0.1784 -0.0826 0.0649
H(2101) 0.1033 0.2957 -0.1486 0.0700
H(2111) 0.2570 0.4602 -0.1175 0.0724
H(2121) 0.2432 0.5105 -0.0156 0.0631
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(102) C(101) C(106) 118.1(7) no
C(106) C(101) C(107) 120.8(6) no
C(102) C(103) C(104) 123.7(7) no
C(104) C(103) N(113) 118.8(7) no
C(104) C(105) C(106) 120.9(8) no
C(101) C(107) C(108) 121.3(7) no
C(108) C(107) C(112) 117.9(7) no
C(108) C(109) C(110) 120.0(8) no
C(110) C(111) C(112) 120.6(8) no
C(103) N(113) O(114) 118.4(9) no
C(102) C(101) C(107) 121.1(6) no
C(101) C(102) C(103) 119.4(7) no
C(102) C(103) N(113) 117.4(7) no
C(103) C(104) C(105) 116.6(8) no
C(101) C(106) C(105) 121.3(7) no
C(101) C(107) C(112) 120.7(7) no
C(107) C(108) C(109) 121.3(7) no
C(109) C(110) C(111) 119.5(8) no
C(107) C(112) C(111) 120.7(7) no
C(103) N(113) O(115) 119.8(8) no
O(114) N(113) O(115) 121.7(8) no
C(202) C(201) C(207) 121.1(6) no
C(201) C(202) C(203) 120.3(7) no
C(202) C(203) N(213) 118.1(8) no
C(203) C(204) C(205) 118.0(7) no
C(201) C(206) C(205) 122.3(8) no
C(201) C(207) C(212) 121.2(7) no
C(207) C(208) C(209) 120.5(7) no
C(209) C(210) C(211) 121.0(8) no
C(207) C(212) C(211) 121.6(7) no
C(203) N(213) O(215) 118.7(9) no
C(202) C(201) C(206) 115.9(7) no
C(206) C(201) C(207) 123.0(7) no
C(202) C(203) C(204) 122.8(8) no
C(204) C(203) N(213) 119.0(7) no
C(204) C(205) C(206) 120.7(8) no
C(201) C(207) C(208) 120.8(7) no
C(208) C(207) C(212) 118.0(7) no
C(208) C(209) C(210) 119.8(7) no
C(210) C(211) C(212) 119.1(8) no
C(203) N(213) O(214) 119.1(8) no
O(214) N(213) O(215) 122.2(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(101) C(102) 1.380(10) no
C(101) C(107) 1.502(9) no
C(103) C(104) 1.370(10) no
C(104) C(105) 1.380(10) no
C(107) C(108) 1.380(10) no
C(108) C(109) 1.390(10) no
C(110) C(111) 1.380(10) no
N(113) O(114) 1.220(10) no
C(201) C(202) 1.410(10) no
C(201) C(207) 1.489(9) no
C(203) C(204) 1.380(10) no
C(204) C(205) 1.340(10) no
C(207) C(208) 1.370(10) no
C(208) C(209) 1.410(10) no
C(210) C(211) 1.370(10) no
N(213) O(214) 1.203(9) no
C(101) C(106) 1.380(10) no
C(102) C(103) 1.380(10) no
C(103) N(113) 1.470(10) no
C(105) C(106) 1.380(10) no
C(107) C(112) 1.410(10) no
C(109) C(110) 1.380(10) no
C(111) C(112) 1.370(10) no
N(113) O(115) 1.210(10) no
C(201) C(206) 1.380(10) no
C(202) C(203) 1.350(10) no
C(203) N(213) 1.460(10) no
C(205) C(206) 1.390(10) no
C(207) C(212) 1.390(10) no
C(209) C(210) 1.360(10) no
C(211) C(212) 1.380(10) no
N(213) O(215) 1.217(9) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(102) C(101) C(107) C(108) -26.0(10) no
C(202) C(201) C(207) C(208) 23.0(10) no
C(102) C(103) N(113) O(114) -6.0(10) no
C(202) C(203) N(213) O(214) -4.0(10) no
