#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:08:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179881 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017788.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7017788
loop_
_publ_author_name
'Murray, Paul R.'
'Crawford, Stephen'
'Dawson, Alice'
'Delf, Alexander'
'Findlay, Calum'
'Jack, Lorna'
'McInnes, Eric J. L.'
'Al-Musharafi, Salma'
'Nichol, Gary S.'
'Oswald, Iain'
'Yellowlees, Lesley J.'
_publ_section_title
;
 On the electronic structure of nitro-substituted bipyridines and their
 platinum complexes.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              201
_journal_page_last               207
_journal_paper_doi               10.1039/c1dt11456e
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C10 H7 N3 O2'
_chemical_formula_sum            'C10 H7 N3 O2'
_chemical_formula_weight         201.19
_chemical_name_systematic
;
?
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4647(3)
_cell_length_b                   10.1931(4)
_cell_length_c                   11.7396(4)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     893.25(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'PLATON, ENCIFER, XCIF'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5306
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         935
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0346P)²+0.0717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0676
_reflns_number_gt                833
_reflns_number_total             935
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt11456e.txt
_cod_data_source_block           prm168
_cod_database_code               7017788
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N -0.1188(2) 0.14138(17) 0.81480(14) 0.0251(4) Uani 1 1 d .
C2 C 0.0518(3) 0.1804(2) 0.80890(17) 0.0208(5) Uani 1 1 d .
C3 C 0.1071(3) 0.2613(2) 0.72006(16) 0.0222(5) Uani 1 1 d .
C4 C -0.0106(3) 0.3016(2) 0.63647(18) 0.0243(5) Uani 1 1 d .
H4 H 0.0288 0.3542 0.5745 0.029 Uiso 1 1 calc R
C5 C -0.1863(3) 0.2634(2) 0.64559(17) 0.0268(5) Uani 1 1 d .
H5 H -0.2727 0.2906 0.5911 0.032 Uiso 1 1 calc R
C6 C -0.2342(3) 0.1843(2) 0.73625(17) 0.0264(5) Uani 1 1 d .
H6 H -0.3562 0.1591 0.7431 0.032 Uiso 1 1 calc R
N3 N 0.2904(2) 0.31268(18) 0.71207(15) 0.0258(4) Uani 1 1 d .
O31 O 0.3771(2) 0.28359(18) 0.62697(13) 0.0378(4) Uani 1 1 d .
O32 O 0.3422(2) 0.38556(16) 0.78785(12) 0.0342(4) Uani 1 1 d .
N1' N 0.3479(2) 0.11583(16) 0.86941(14) 0.0231(4) Uani 1 1 d .
C2' C 0.1752(3) 0.1299(2) 0.89857(17) 0.0205(5) Uani 1 1 d .
C3' C 0.1091(3) 0.0987(2) 1.00588(17) 0.0256(5) Uani 1 1 d .
H3' H -0.0140 0.1110 1.0234 0.031 Uiso 1 1 calc R
C4' C 0.2262(3) 0.0495(2) 1.08659(17) 0.0263(5) Uani 1 1 d .
H4' H 0.1846 0.0253 1.1601 0.032 Uiso 1 1 calc R
C5' C 0.4051(3) 0.0364(2) 1.05816(17) 0.0259(5) Uani 1 1 d .
H5' H 0.4891 0.0043 1.1122 0.031 Uiso 1 1 calc R
C6' C 0.4593(3) 0.0707(2) 0.94979(18) 0.0258(5) Uani 1 1 d .
H6' H 0.5825 0.0618 0.9311 0.031 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0205(11) 0.0282(10) 0.0266(9) -0.0005(8) 0.0019(8) 0.0022(8)
C2 0.0197(11) 0.0206(10) 0.0221(10) -0.0044(9) 0.0011(9) 0.0033(9)
C3 0.0223(12) 0.0220(11) 0.0222(10) -0.0020(9) -0.0003(9) 0.0028(9)
C4 0.0249(13) 0.0238(12) 0.0241(11) 0.0018(10) 0.0021(9) 0.0036(9)
C5 0.0246(13) 0.0306(13) 0.0251(11) -0.0003(10) -0.0039(10) 0.0037(10)
C6 0.0182(12) 0.0298(12) 0.0312(12) -0.0033(10) -0.0012(9) 0.0004(10)
N3 0.0249(10) 0.0261(10) 0.0264(9) 0.0084(9) -0.0039(8) -0.0013(8)
O31 0.0262(9) 0.0556(11) 0.0315(9) 0.0069(8) 0.0061(7) -0.0017(8)
O32 0.0350(10) 0.0306(9) 0.0370(8) 0.0028(8) -0.0124(8) -0.0063(8)
N1' 0.0216(11) 0.0228(10) 0.0250(9) 0.0011(8) -0.0010(8) 0.0014(8)
C2' 0.0205(12) 0.0177(10) 0.0233(10) -0.0015(9) -0.0015(9) -0.0015(8)
C3' 0.0266(12) 0.0253(12) 0.0250(10) -0.0008(10) 0.0040(10) -0.0004(9)
C4' 0.0346(14) 0.0242(11) 0.0200(10) 0.0013(10) 0.0002(9) -0.0029(10)
C5' 0.0298(13) 0.0232(11) 0.0249(10) 0.0003(9) -0.0068(9) 0.0030(10)
C6' 0.0211(12) 0.0251(12) 0.0311(11) 0.0025(10) -0.0021(9) 0.0014(9)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 N1 C6 118.77(19)
N1 C2 C3 119.87(18)
N1 C2 C2' 116.72(18)
C3 C2 C2' 123.38(18)
C2 C3 C4 121.3(2)
C2 C3 N3 122.39(17)
C4 C3 N3 116.21(18)
C3 C4 H4 121.0
C3 C4 C5 117.9(2)
H4 C4 C5 121.0
C4 C5 H5 120.9
C4 C5 C6 118.2(2)
H5 C5 C6 120.9
N1 C6 C5 123.8(2)
N1 C6 H6 118.1
C5 C6 H6 118.1
C3 N3 O31 117.21(18)
C3 N3 O32 117.72(17)
O31 N3 O32 124.98(19)
C2' N1' C6' 116.98(18)
C2 C2' N1' 116.79(17)
C2 C2' C3' 119.98(18)
N1' C2' C3' 123.23(19)
C2' C3' H3' 120.7
C2' C3' C4' 118.6(2)
H3' C3' C4' 120.7
C3' C4' H4' 120.7
C3' C4' C5' 118.7(2)
H4' C4' C5' 120.7
C4' C5' H5' 120.6
C4' C5' C6' 118.7(2)
H5' C5' C6' 120.6
N1' C6' C5' 123.7(2)
N1' C6' H6' 118.1
C5' C6' H6' 118.1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C2 1.336(3)
N1 C6 1.336(3)
C2 C3 1.392(3)
C2 C2' 1.491(3)
C3 C4 1.380(3)
C3 N3 1.468(3)
C4 H4 0.950
C4 C5 1.372(3)
C5 H5 0.950
C5 C6 1.382(3)
C6 H6 0.950
N3 O31 1.227(2)
N3 O32 1.222(2)
N1' C2' 1.342(3)
N1' C6' 1.339(3)
C2' C3' 1.390(3)
C3' H3' 0.950
C3' C4' 1.383(3)
C4' H4' 0.950
C4' C5' 1.383(3)
C5' H5' 0.950
C5' C6' 1.380(3)
C6' H6' 0.950
