#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:18 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207902.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_7207902
loop_
_publ_author_name
'Bohlender, Carmen'
'Wolfram, Martin'
'Goerls, Helmar'
'Imhof, Wolfgang'
'Menzel, Roberto'
'Baumgaertel, Anja'
'Schubert, Ulrich S.'
'Mueller, Ulrike'
'Frigge, Martina'
'Schnabelrauch, Matthias'
'Wyrwa, Ralf'
'Schiller, Alexander'
_publ_section_title
;
 Light-triggered NO release from a nanofibrous non-woven
;
_journal_issue                   18
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              8785
_journal_paper_doi               10.1039/c2jm15410b
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C12 H16 N6 O2'
_chemical_formula_sum            'C12 H16 N6 O2'
_chemical_formula_weight         276.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.698(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3673(5)
_cell_length_b                   14.6310(8)
_cell_length_c                   9.1018(5)
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.04
_cell_volume                     1329.10(12)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8888
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                2106
_reflns_number_total             3032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm15410b.txt
_cod_data_source_block           FO4004
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7207902
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
O1A O 1.13019(9) 0.60068(7) 0.77689(11) 0.0270(3) Uani 1 1 d
N1A N 0.94955(12) 0.50956(8) 0.68350(13) 0.0233(3) Uani 1 1 d
H1NA H 0.8696(17) 0.4916(11) 0.6920(19) 0.033(5) Uiso 1 1 d
N2A N 0.84009(11) 0.57347(8) 0.91888(13) 0.0239(3) Uani 1 1 d
N3A N 1.01407(11) 0.66653(8) 1.00890(13) 0.0226(3) Uani 1 1 d
C1A C 1.00789(14) 0.46924(10) 0.56982(16) 0.0230(3) Uani 1 1 d
H1AB H 0.9614(13) 0.4101(10) 0.5412(16) 0.020(4) Uiso 1 1 d
H1AA H 1.1044(16) 0.4583(10) 0.6174(17) 0.030(4) Uiso 1 1 d
C2A C 1.01985(13) 0.57127(10) 0.78239(16) 0.0211(3) Uani 1 1 d
C3A C 0.95632(13) 0.60284(9) 0.90141(15) 0.0208(3) Uani 1 1 d
C4A C 0.82305(15) 0.62039(10) 1.04297(17) 0.0268(3) Uani 1 1 d
H4A H 0.7423(15) 0.6106(11) 1.0813(18) 0.034(4) Uiso 1 1 d
C5A C 0.92897(14) 0.67738(11) 1.09876(17) 0.0261(3) Uani 1 1 d
H5A H 0.9476(14) 0.7185(11) 1.1838(18) 0.030(4) Uiso 1 1 d
C6A C 1.14362(15) 0.71342(11) 1.03488(19) 0.0287(4) Uani 1 1 d
H6AC H 1.1512(14) 0.7455(11) 0.9397(19) 0.034(4) Uiso 1 1 d
H6AB H 1.1495(15) 0.7556(12) 1.123(2) 0.037(4) Uiso 1 1 d
H6AA H 1.2200(15) 0.6711(13) 1.0615(19) 0.042(5) Uiso 1 1 d
O1B O 0.40219(10) 0.36813(7) 0.75588(12) 0.0304(3) Uani 1 1 d
N1B N 0.58672(12) 0.45289(9) 0.85996(13) 0.0229(3) Uani 1 1 d
H1NB H 0.6573(16) 0.4809(11) 0.8465(18) 0.030(4) Uiso 1 1 d
N2B N 0.66680(11) 0.42976(8) 0.58744(13) 0.0235(3) Uani 1 1 d
N3B N 0.47699(11) 0.35694(8) 0.47547(13) 0.0219(3) Uani 1 1 d
C1B C 0.55095(14) 0.46213(11) 1.00338(16) 0.0230(3) Uani 1 1 d
H1BB H 0.5085(13) 0.4028(11) 1.0269(17) 0.022(4) Uiso 1 1 d
H1BA H 0.6318(15) 0.4752(10) 1.0857(17) 0.024(4) Uiso 1 1 d
C2B C 0.50622(13) 0.40530(10) 0.74518(16) 0.0221(3) Uani 1 1 d
C3B C 0.55110(13) 0.39857(9) 0.60460(16) 0.0211(3) Uani 1 1 d
C4B C 0.66473(14) 0.40740(10) 0.44018(17) 0.0251(3) Uani 1 1 d
H4B H 0.7387(16) 0.4231(10) 0.3944(18) 0.030(4) Uiso 1 1 d
C5B C 0.54926(14) 0.36238(10) 0.37138(17) 0.0248(3) Uani 1 1 d
H5B H 0.5159(14) 0.3381(11) 0.2743(19) 0.034(4) Uiso 1 1 d
C6B C 0.34172(15) 0.31841(13) 0.4433(2) 0.0314(4) Uani 1 1 d
H6BC H 0.3256(15) 0.2876(12) 0.342(2) 0.039(5) Uiso 1 1 d
H6BB H 0.3377(17) 0.2745(14) 0.527(2) 0.053(6) Uiso 1 1 d
H6A H 0.2747(17) 0.3654(14) 0.440(2) 0.051(5) Uiso 1 1 d
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'
O O 0.0106 0.0060 '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
C2A N1A C1A 119.61(12) . .
C2A N1A H1NA 119.2(11) . .
C1A N1A H1NA 121.1(11) . .
C3A N2A C4A 105.03(12) . .
C5A N3A C3A 106.22(12) . .
C5A N3A C6A 124.07(13) . .
C3A N3A C6A 129.65(12) . .
N1A C1A C1A 112.34(15) . 3_766
N1A C1A H1AB 105.9(8) . .
C1A C1A H1AB 111.1(8) 3_766 .
N1A C1A H1AA 108.6(9) . .
C1A C1A H1AA 109.1(9) 3_766 .
H1AB C1A H1AA 109.7(12) . .
O1A C2A N1A 123.21(13) . .
O1A C2A C3A 121.28(13) . .
N1A C2A C3A 115.51(12) . .
N2A C3A N3A 111.76(12) . .
N2A C3A C2A 125.60(12) . .
N3A C3A C2A 122.64(12) . .
C5A C4A N2A 110.02(13) . .
C5A C4A H4A 128.6(9) . .
N2A C4A H4A 121.4(10) . .
C4A C5A N3A 106.97(13) . .
C4A C5A H5A 130.7(9) . .
N3A C5A H5A 122.4(9) . .
N3A C6A H6AC 111.1(8) . .
N3A C6A H6AB 105.7(9) . .
H6AC C6A H6AB 113.7(13) . .
N3A C6A H6AA 112.8(10) . .
H6AC C6A H6AA 105.1(14) . .
H6AB C6A H6AA 108.7(13) . .
C2B N1B C1B 119.36(12) . .
C2B N1B H1NB 120.1(11) . .
C1B N1B H1NB 120.5(11) . .
C3B N2B C4B 104.83(12) . .
C5B N3B C3B 106.65(12) . .
C5B N3B C6B 124.15(13) . .
C3B N3B C6B 129.07(13) . .
N1B C1B C1B 111.96(15) . 3_667
N1B C1B H1BB 109.7(8) . .
C1B C1B H1BB 107.1(8) 3_667 .
N1B C1B H1BA 109.3(9) . .
C1B C1B H1BA 109.3(9) 3_667 .
H1BB C1B H1BA 109.4(12) . .
O1B C2B N1B 122.65(13) . .
O1B C2B C3B 121.67(13) . .
N1B C2B C3B 115.67(12) . .
N2B C3B N3B 111.59(12) . .
N2B C3B C2B 125.68(12) . .
N3B C3B C2B 122.72(12) . .
C5B C4B N2B 110.09(13) . .
C5B C4B H4B 127.0(9) . .
N2B C4B H4B 123.0(9) . .
N3B C5B C4B 106.83(13) . .
N3B C5B H5B 120.5(10) . .
C4B C5B H5B 132.7(10) . .
N3B C6B H6BC 105.7(9) . .
N3B C6B H6BB 109.2(10) . .
H6BC C6B H6BB 112.2(15) . .
N3B C6B H6A 111.8(11) . .
H6BC C6B H6A 110.7(14) . .
H6BB C6B H6A 107.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C2A 1.2358(17) .
N1A C2A 1.3423(18) .
N1A C1A 1.4571(19) .
N1A H1NA 0.892(17) .
N2A C3A 1.3288(17) .
N2A C4A 1.3734(19) .
N3A C5A 1.3649(19) .
N3A C3A 1.3663(18) .
N3A C6A 1.4692(18) .
C1A C1A 1.530(3) 3_766
C1A H1AB 0.990(15) .
C1A H1AA 0.990(15) .
C2A C3A 1.486(2) .
C4A C5A 1.363(2) .
C4A H4A 1.000(17) .
C5A H5A 0.958(16) .
C6A H6AC 1.007(18) .
C6A H6AB 1.002(18) .
C6A H6AA 0.982(17) .
O1B C2B 1.2350(16) .
N1B C2B 1.3420(18) .
N1B C1B 1.4566(18) .
N1B H1NB 0.876(17) .
N2B C3B 1.3314(17) .
N2B C4B 1.3742(19) .
N3B C5B 1.3599(19) .
N3B C3B 1.3617(17) .
N3B C6B 1.4656(18) .
C1B C1B 1.521(3) 3_667
C1B H1BB 1.022(15) .
C1B H1BA 0.980(15) .
C2B C3B 1.478(2) .
C4B C5B 1.361(2) .
C4B H4B 0.993(16) .
C5B H5B 0.928(16) .
C6B H6BC 0.997(18) .
C6B H6BB 1.01(2) .
C6B H6A 0.972(19) .
