#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/16/7051613.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_7051613
loop_
_publ_author_name
'Rosokha, Sergiy V.'
'Lu, Jianjiang'
'Han, Bing'
'Kochi, Jay K.'
_publ_section_title
;
 Unusual structural effects of intermolecular π-bonding in the
 tetracyanopyrazine (ion-radical) dimer
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              545
_journal_paper_doi               10.1039/b812829d
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C8 N6'
_chemical_formula_sum            'C8 N6'
_chemical_formula_weight         180.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   10.090(2)
_cell_length_b                   12.141(3)
_cell_length_c                   13.850(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1696.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11774
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0481
_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)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                1931
_reflns_number_total             2529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812829d.txt
_cod_data_source_block           TCP
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1696.7(6)
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               7051613
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.11187(8) 0.97500(7) 0.10610(6) 0.0258(2) Uani 1 1 d . . .
N2 N 0.24246(9) 0.77273(7) 0.13800(7) 0.0271(2) Uani 1 1 d . . .
N3 N 0.10284(11) 0.70024(9) 0.35392(8) 0.0419(3) Uani 1 1 d . . .
N4 N -0.07326(11) 0.98847(10) 0.31311(7) 0.0415(3) Uani 1 1 d . . .
N5 N 0.25304(11) 1.04938(9) -0.10849(8) 0.0419(3) Uani 1 1 d . . .
N6 N 0.44066(12) 0.76564(10) -0.06232(8) 0.0495(3) Uani 1 1 d . . .
C1 C 0.19895(10) 0.93384(9) 0.04331(7) 0.0251(2) Uani 1 1 d . . .
C2 C 0.26459(10) 0.83355(9) 0.05975(8) 0.0261(2) Uani 1 1 d . . .
C3 C 0.15520(10) 0.81384(8) 0.20057(7) 0.0249(2) Uani 1 1 d . . .
C4 C 0.09150(9) 0.91517(8) 0.18511(7) 0.0241(2) Uani 1 1 d . . .
C5 C 0.22705(11) 0.99874(10) -0.04151(8) 0.0306(3) Uani 1 1 d . . .
C6 C 0.36268(11) 0.79412(9) -0.00833(9) 0.0326(3) Uani 1 1 d . . .
C7 C 0.12688(11) 0.74912(9) 0.28583(8) 0.0298(3) Uani 1 1 d . . .
C8 C -0.00089(10) 0.95774(9) 0.25583(8) 0.0284(2) Uani 1 1 d . . .
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 0.0235(4) 0.0277(4) 0.0262(5) 0.0002(4) -0.0003(3) -0.0003(3)
N2 0.0252(4) 0.0276(5) 0.0287(5) -0.0020(4) -0.0027(4) -0.0005(3)
N3 0.0529(7) 0.0362(6) 0.0366(6) 0.0067(5) 0.0000(5) -0.0024(5)
N4 0.0399(6) 0.0439(6) 0.0409(6) 0.0049(5) 0.0136(5) 0.0044(5)
N5 0.0463(6) 0.0409(6) 0.0384(6) 0.0058(5) 0.0079(4) -0.0035(5)
N6 0.0435(7) 0.0515(7) 0.0535(7) -0.0081(6) 0.0142(5) 0.0078(5)
C1 0.0234(5) 0.0278(5) 0.0242(5) -0.0016(4) 0.0002(4) -0.0023(4)
C2 0.0228(5) 0.0287(5) 0.0269(6) -0.0035(4) -0.0009(4) -0.0001(4)
C3 0.0238(5) 0.0267(5) 0.0243(5) -0.0008(4) -0.0037(4) -0.0034(4)
C4 0.0212(5) 0.0277(5) 0.0235(5) -0.0009(4) -0.0011(4) -0.0028(4)
C5 0.0299(6) 0.0310(6) 0.0309(6) -0.0009(5) 0.0033(5) 0.0004(4)
C6 0.0313(6) 0.0326(6) 0.0340(6) -0.0030(5) 0.0023(5) 0.0021(5)
C7 0.0329(6) 0.0265(5) 0.0300(6) -0.0001(4) -0.0021(5) -0.0001(4)
C8 0.0272(5) 0.0298(5) 0.0282(5) 0.0040(4) 0.0017(4) 0.0006(4)
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 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 N1 C1 115.72(9) . . ?
C2 N2 C3 115.64(9) . . ?
N1 C1 C2 121.99(10) . . ?
N1 C1 C5 117.13(10) . . ?
C2 C1 C5 120.85(10) . . ?
N2 C2 C1 122.29(9) . . ?
N2 C2 C6 117.49(10) . . ?
C1 C2 C6 120.21(10) . . ?
N2 C3 C4 122.10(10) . . ?
N2 C3 C7 117.25(9) . . ?
C4 C3 C7 120.65(10) . . ?
N1 C4 C3 122.23(9) . . ?
N1 C4 C8 117.48(9) . . ?
C3 C4 C8 120.29(9) . . ?
N5 C5 C1 178.05(13) . . ?
N6 C6 C2 178.36(13) . . ?
N3 C7 C3 178.31(12) . . ?
N4 C8 C4 177.95(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.3294(13) . ?
N1 C1 1.3334(13) . ?
N2 C2 1.3303(14) . ?
N2 C3 1.3325(14) . ?
N3 C7 1.1403(15) . ?
N4 C8 1.1410(14) . ?
N5 C5 1.1434(15) . ?
N6 C6 1.1393(15) . ?
C1 C2 1.4047(15) . ?
C1 C5 1.4425(15) . ?
C2 C6 1.4484(15) . ?
C3 C4 1.4044(14) . ?
C3 C7 1.4469(15) . ?
C4 C8 1.4476(15) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 265230
