#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220415.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_7220415
loop_
_publ_author_name
'Wu, L.-C.'
'Chung, W.-C.'
'Wang, C.-C.'
'Lee, G.-H.'
'Lu, S.-I.'
'Wang, Y.'
_publ_section_title
;
 A charge density study of π-delocalization and intermolecular
 interactions.
;
_journal_issue                   21
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14177
_journal_page_last               14184
_journal_paper_doi               10.1039/c5cp01575h
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C4 H4 N8'
_chemical_formula_weight         164.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-05-01 deposited with the CCDC.
2015-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9579(10)
_cell_length_b                   6.4613(13)
_cell_length_c                   10.181(2)
_cell_measurement_reflns_used    678
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     325.88(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Omega scane'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60794
_diffrn_reflns_theta_full        58.52
_diffrn_reflns_theta_max         58.52
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.9704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
A combination of a face-indexed absorption and a multi-scan 
correction (in SADABS) was applied.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         4718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0599P)²+0.0118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4181
_reflns_number_total             4718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp01575h2.cif
_cod_data_source_block           atr12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220415.cif.
;
_cod_original_cell_volume        325.87(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7220415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
N1 N 0.76798(4) -0.00123(3) 0.62658(2) 0.01248(3) Uani 1 1 d
N2 N 0.55354(4) 0.00193(3) 0.71285(2) 0.01237(3) Uani 1 1 d
N3 N 0.53569(3) 0.28205(3) 0.592293(17) 0.00916(3) Uani 1 1 d
N4 N 0.43457(4) 0.46731(3) 0.546692(18) 0.01001(3) Uani 1 1 d
C1 C 0.75366(4) 0.16715(3) 0.55594(2) 0.01092(3) Uani 1 1 d
C2 C 0.41976(4) 0.17296(3) 0.69059(2) 0.01068(3) Uani 1 1 d
H2 H 0.264(2) 0.2168(14) 0.7339(9) 0.0217(18) Uiso 1 1 d
H1 H 0.8725(18) 0.2011(14) 0.4893(9) 0.025(2) Uiso 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 0.01203(6) 0.01066(6) 0.01483(7) 0.00191(4) 0.00155(5) 0.00283(4)
N2 0.01302(6) 0.01064(6) 0.01353(6) 0.00288(4) 0.00157(5) 0.00099(4)
N3 0.00956(5) 0.00814(5) 0.00985(5) 0.00074(3) 0.00119(4) 0.00114(3)
N4 0.01078(5) 0.00867(5) 0.01067(5) 0.00109(4) 0.00159(4) 0.00155(4)
C1 0.01021(6) 0.01043(6) 0.01222(6) 0.00097(4) 0.00189(5) 0.00182(4)
C2 0.01110(6) 0.01020(6) 0.01086(6) 0.00111(4) 0.00190(4) 0.00062(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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
C1 N1 N2 107.84(2) .
C2 N2 N1 107.20(2) .
C2 N3 N4 122.57(2) .
C2 N3 C1 106.03(3) .
N4 N3 C1 131.39(2) .
N4 N4 N3 111.09(2) 3_666
N1 C1 N3 109.17(3) .
N1 C1 H1 124.7(5) .
N3 C1 H1 126.1(5) .
N2 C2 N3 109.75(2) .
N2 C2 H2 126.2(5) .
N3 C2 H2 124.0(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.3045(4) .
N1 N2 1.4059(5) .
N2 C2 1.3040(4) .
N3 C2 1.3691(4) .
N3 N4 1.3715(3) .
N3 C1 1.3740(4) .
N4 N4 1.2459(5) 3_666
C1 H1 0.942(10) .
C2 H2 0.949(9) .
