#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/24/7212400.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_7212400
loop_
_publ_author_name
'Nakano, Hideyuki'
'Seki, Shu'
'Kageyama, Hiroshi'
_publ_section_title
;
 Photoinduced vitrification near the surfaces of single crystals of
 azobenzene-based molecular materials with glass-forming ability.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              7772
_journal_page_last               7774
_journal_paper_doi               10.1039/b926570h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C43 H34 N4 '
_chemical_formula_sum            'C43 H34 N4'
_chemical_formula_weight         606.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.1372(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5817(3)
_cell_length_b                   11.9938(2)
_cell_length_c                   17.3483(3)
_cell_measurement_reflns_used    50331
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      71.6
_cell_measurement_theta_min      3.4
_cell_volume                     3396.33(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SAPI90
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9917
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            65569
_diffrn_reflns_theta_full        71.67
_diffrn_reflns_theta_max         71.67
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.18
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.112
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6586
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.0073
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                5010
_reflns_number_total             6586
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b926570h_1.txt
_cod_data_source_block           CN-BFlAB
_cod_original_cell_volume        3396.3(1)
_cod_original_formula_sum        'C43 H34 N4 '
_cod_database_code               7212400
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,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_calc_flag
N(1) N 0.33679(9) -0.0524(1) 0.20439(8) 0.0668(4) Uani 1.00 d
N(2) N 0.5453(1) -0.2528(1) 0.02485(9) 0.0780(5) Uani 1.00 d
N(3) N 0.5684(1) -0.3506(1) 0.03731(9) 0.0806(5) Uani 1.00 d
N(4) N 0.8704(1) -0.4839(2) -0.1655(1) 0.1117(8) Uani 1.00 d
C(1) C 0.3853(1) -0.1076(1) 0.15796(9) 0.0614(5) Uani 1.00 d
C(2) C 0.4160(1) -0.2139(1) 0.17826(10) 0.0700(5) Uani 1.00 d
C(3) C 0.4665(1) -0.2668(1) 0.1354(1) 0.0717(5) Uani 1.00 d
C(4) C 0.4874(1) -0.2147(1) 0.07004(9) 0.0666(5) Uani 1.00 d
C(5) C 0.4542(1) -0.1115(1) 0.04784(10) 0.0724(6) Uani 1.00 d
C(6) C 0.4037(1) -0.0578(1) 0.09069(10) 0.0706(5) Uani 1.00 d
C(7) C 0.6330(1) -0.3787(2) -0.0057(1) 0.0755(6) Uani 1.00 d
C(8) C 0.6406(1) -0.4868(2) -0.0281(1) 0.0948(8) Uani 1.00 d
C(9) C 0.7008(1) -0.5153(2) -0.0700(1) 0.0934(8) Uani 1.00 d
C(10) C 0.7556(1) -0.4365(2) -0.0876(1) 0.0770(6) Uani 1.00 d
C(11) C 0.7491(1) -0.3279(2) -0.0635(1) 0.0818(6) Uani 1.00 d
C(12) C 0.6864(1) -0.2986(2) -0.0231(1) 0.0774(6) Uani 1.00 d
C(13) C 0.8188(1) -0.4657(2) -0.1308(1) 0.0884(7) Uani 1.00 d
C(21) C 0.42270(9) 0.2312(1) 0.24478(9) 0.0551(4) Uani 1.00 d
C(22) C 0.41841(10) 0.1191(1) 0.22502(9) 0.0594(5) Uani 1.00 d
C(23) C 0.34357(10) 0.0647(1) 0.21839(9) 0.0594(5) Uani 1.00 d
C(24) C 0.2738(1) 0.1235(1) 0.2297(1) 0.0661(5) Uani 1.00 d
C(25) C 0.27876(10) 0.2345(1) 0.25097(10) 0.0624(5) Uani 1.00 d
C(26) C 0.35362(9) 0.2887(1) 0.25902(9) 0.0549(4) Uani 1.00 d
C(27) C 0.3779(1) 0.4022(1) 0.28416(9) 0.0574(4) Uani 1.00 d
C(28) C 0.3334(1) 0.4892(1) 0.3090(1) 0.0688(5) Uani 1.00 d
C(29) C 0.3738(1) 0.5866(1) 0.3347(1) 0.0824(7) Uani 1.00 d
C(30) C 0.4563(1) 0.5972(2) 0.3357(1) 0.0879(7) Uani 1.00 d
C(31) C 0.5012(1) 0.5119(2) 0.3093(1) 0.0763(6) Uani 1.00 d
C(32) C 0.46189(10) 0.4134(1) 0.28432(9) 0.0600(5) Uani 1.00 d
C(33) C 0.49754(9) 0.3066(1) 0.25717(9) 0.0589(5) Uani 1.00 d
C(34) C 0.5302(1) 0.3241(2) 0.1808(1) 0.0815(6) Uani 1.00 d
C(35) C 0.5654(1) 0.2608(2) 0.3206(1) 0.0769(6) Uani 1.00 d
C(41) C 0.23652(9) -0.1550(1) 0.36543(8) 0.0549(4) Uani 1.00 d
C(42) C 0.28829(10) -0.0957(1) 0.32643(9) 0.0598(5) Uani 1.00 d
C(43) C 0.28568(10) -0.1153(1) 0.24687(9) 0.0590(5) Uani 1.00 d
C(44) C 0.2321(1) -0.1940(1) 0.20776(9) 0.0640(5) Uani 1.00 d
C(45) C 0.1814(1) -0.2547(1) 0.24677(10) 0.0631(5) Uani 1.00 d
C(46) C 0.18360(9) -0.2351(1) 0.32607(9) 0.0562(4) Uani 1.00 d
C(47) C 0.13666(10) -0.2845(1) 0.3814(1) 0.0634(5) Uani 1.00 d
C(48) C 0.0767(1) -0.3669(1) 0.3712(1) 0.0837(7) Uani 1.00 d
C(49) C 0.0402(2) -0.3946(2) 0.4345(2) 0.1093(9) Uani 1.00 d
C(50) C 0.0635(2) -0.3419(2) 0.5055(2) 0.121(1) Uani 1.00 d
C(51) C 0.1228(2) -0.2611(2) 0.5164(1) 0.0979(8) Uani 1.00 d
C(52) C 0.1606(1) -0.2321(1) 0.4540(1) 0.0697(5) Uani 1.00 d
C(53) C 0.2270(1) -0.1468(1) 0.45068(9) 0.0652(5) Uani 1.00 d
C(54) C 0.2013(1) -0.0290(2) 0.4714(1) 0.0867(7) Uani 1.00 d
C(55) C 0.3066(1) -0.1786(2) 0.5051(1) 0.0970(7) Uani 1.00 d
H(2) H 0.4017 -0.2502 0.2226 0.0840 Uiso 1.00 calc
H(3) H 0.4873 -0.3389 0.1503 0.0860 Uiso 1.00 calc
H(5) H 0.4666 -0.0769 0.0020 0.0869 Uiso 1.00 calc
H(6) H 0.3814 0.0131 0.0745 0.0847 Uiso 1.00 calc
H(8) H 0.6045 -0.5422 -0.0148 0.1137 Uiso 1.00 calc
H(9) H 0.7046 -0.5901 -0.0871 0.1121 Uiso 1.00 calc
H(11) H 0.7871 -0.2732 -0.0742 0.0981 Uiso 1.00 calc
H(12) H 0.6806 -0.2234 -0.0077 0.0929 Uiso 1.00 calc
H(22) H 0.4658 0.0802 0.2162 0.0713 Uiso 1.00 calc
H(24) H 0.2223 0.0866 0.2227 0.0793 Uiso 1.00 calc
H(25) H 0.2314 0.2734 0.2600 0.0749 Uiso 1.00 calc
H(28) H 0.2763 0.4818 0.3084 0.0826 Uiso 1.00 calc
H(29) H 0.3442 0.6468 0.3518 0.0988 Uiso 1.00 calc
H(30) H 0.4833 0.6641 0.3549 0.1055 Uiso 1.00 calc
H(31) H 0.5579 0.5211 0.3085 0.0916 Uiso 1.00 calc
H(34a) H 0.5520 0.2560 0.1655 0.0977 Uiso 1.00 calc
H(34b) H 0.4868 0.3480 0.1409 0.0977 Uiso 1.00 calc
H(34c) H 0.5720 0.3792 0.1885 0.0977 Uiso 1.00 calc
H(35a) H 0.5436 0.2456 0.3666 0.0923 Uiso 1.00 calc
H(35b) H 0.5866 0.1940 0.3025 0.0923 Uiso 1.00 calc
H(35c) H 0.6080 0.3143 0.3320 0.0923 Uiso 1.00 calc
H(42) H 0.3252 -0.0424 0.3534 0.0717 Uiso 1.00 calc
H(44) H 0.2304 -0.2062 0.1534 0.0768 Uiso 1.00 calc
H(45) H 0.1454 -0.3092 0.2199 0.0757 Uiso 1.00 calc
H(48) H 0.0611 -0.4031 0.3221 0.1004 Uiso 1.00 calc
H(49) H -0.0011 -0.4503 0.4290 0.1312 Uiso 1.00 calc
H(50) H 0.0376 -0.3622 0.5482 0.1447 Uiso 1.00 calc
H(51) H 0.1378 -0.2255 0.5657 0.1175 Uiso 1.00 calc
H(54a) H 0.2432 0.0226 0.4650 0.1041 Uiso 1.00 calc
H(54b) H 0.1519 -0.0090 0.4377 0.1041 Uiso 1.00 calc
H(54c) H 0.1931 -0.0277 0.5242 0.1041 Uiso 1.00 calc
H(55a) H 0.3214 -0.2526 0.4940 0.1164 Uiso 1.00 calc
H(55b) H 0.3489 -0.1288 0.4972 0.1164 Uiso 1.00 calc
H(55c) H 0.2988 -0.1741 0.5580 0.1164 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.018 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.031 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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(1) N(1) C(23) 121.8(1) yes
C(1) N(1) C(43) 119.9(1) yes
C(23) N(1) C(43) 117.8(1) yes
N(3) N(2) C(4) 115.2(2) yes
N(2) N(3) C(7) 111.3(2) yes
N(1) C(1) C(2) 120.5(1) yes
N(1) C(1) C(6) 120.8(2) yes
C(2) C(1) C(6) 118.6(1) yes
C(1) C(2) C(3) 121.2(1) yes
C(2) C(3) C(4) 119.9(2) yes
N(2) C(4) C(3) 126.6(2) yes
N(2) C(4) C(5) 114.2(1) yes
C(3) C(4) C(5) 119.1(2) yes
C(4) C(5) C(6) 121.3(2) yes
C(1) C(6) C(5) 119.9(2) yes
N(3) C(7) C(8) 118.8(2) yes
N(3) C(7) C(12) 120.9(2) yes
C(8) C(7) C(12) 120.3(2) yes
C(7) C(8) C(9) 119.8(2) yes
C(8) C(9) C(10) 120.8(2) yes
C(9) C(10) C(11) 119.4(2) yes
C(9) C(10) C(13) 121.2(2) yes
C(11) C(10) C(13) 119.5(2) yes
C(10) C(11) C(12) 119.6(2) yes
C(7) C(12) C(11) 119.9(2) yes
N(4) C(13) C(10) 176.8(2) yes
C(22) C(21) C(26) 121.0(1) yes
C(22) C(21) C(33) 128.1(1) yes
C(26) C(21) C(33) 110.9(1) yes
C(21) C(22) C(23) 118.9(1) yes
N(1) C(23) C(22) 121.3(1) yes
N(1) C(23) C(24) 118.6(1) yes
C(22) C(23) C(24) 120.0(1) yes
C(23) C(24) C(25) 120.8(1) yes
C(24) C(25) C(26) 119.3(1) yes
C(21) C(26) C(25) 120.0(1) yes
C(21) C(26) C(27) 108.7(1) yes
C(25) C(26) C(27) 131.3(1) yes
C(26) C(27) C(28) 131.1(2) yes
C(26) C(27) C(32) 108.1(1) yes
C(28) C(27) C(32) 120.7(1) yes
C(27) C(28) C(29) 118.8(2) yes
C(28) C(29) C(30) 120.6(2) yes
C(29) C(30) C(31) 121.3(2) yes
C(30) C(31) C(32) 118.9(2) yes
C(27) C(32) C(31) 119.8(2) yes
C(27) C(32) C(33) 111.1(1) yes
C(31) C(32) C(33) 129.1(2) yes
C(21) C(33) C(32) 101.1(1) yes
C(21) C(33) C(34) 111.3(1) yes
C(21) C(33) C(35) 111.5(1) yes
C(32) C(33) C(34) 111.6(1) yes
C(32) C(33) C(35) 110.9(1) yes
C(34) C(33) C(35) 110.1(1) yes
C(42) C(41) C(46) 120.4(1) yes
C(42) C(41) C(53) 128.7(1) yes
C(46) C(41) C(53) 110.9(1) yes
C(41) C(42) C(43) 119.0(1) yes
N(1) C(43) C(42) 120.2(1) yes
N(1) C(43) C(44) 119.5(1) yes
C(42) C(43) C(44) 120.3(1) yes
C(43) C(44) C(45) 120.9(1) yes
C(44) C(45) C(46) 119.0(1) yes
C(41) C(46) C(45) 120.4(1) yes
C(41) C(46) C(47) 108.6(1) yes
C(45) C(46) C(47) 131.0(1) yes
C(46) C(47) C(48) 130.9(2) yes
C(46) C(47) C(52) 108.0(1) yes
C(48) C(47) C(52) 121.1(2) yes
C(47) C(48) C(49) 118.1(2) yes
C(48) C(49) C(50) 120.5(2) yes
C(49) C(50) C(51) 121.9(2) yes
C(50) C(51) C(52) 118.9(2) yes
C(47) C(52) C(51) 119.6(2) yes
C(47) C(52) C(53) 111.2(1) yes
C(51) C(52) C(53) 129.2(2) yes
C(41) C(53) C(52) 101.3(1) yes
C(41) C(53) C(54) 111.6(1) yes
C(41) C(53) C(55) 111.1(1) yes
C(52) C(53) C(54) 112.3(1) yes
C(52) C(53) C(55) 111.3(1) yes
C(54) C(53) C(55) 109.2(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1) 1.400(2) yes
N(1) C(23) 1.426(2) yes
N(1) C(43) 1.432(2) yes
N(2) N(3) 1.241(2) yes
N(2) C(4) 1.419(2) yes
N(3) C(7) 1.449(2) yes
N(4) C(13) 1.151(2) yes
C(1) C(2) 1.395(2) yes
C(1) C(6) 1.392(2) yes
C(2) C(3) 1.370(2) yes
C(3) C(4) 1.390(2) yes
C(4) C(5) 1.382(2) yes
C(5) C(6) 1.373(2) yes
C(7) C(8) 1.365(3) yes
C(7) C(12) 1.376(3) yes
C(8) C(9) 1.377(3) yes
C(9) C(10) 1.381(3) yes
C(10) C(11) 1.379(3) yes
C(10) C(13) 1.436(3) yes
C(11) C(12) 1.396(2) yes
C(21) C(22) 1.386(2) yes
C(21) C(26) 1.396(2) yes
C(21) C(33) 1.520(2) yes
C(22) C(23) 1.389(2) yes
C(23) C(24) 1.398(2) yes
C(24) C(25) 1.381(2) yes
C(25) C(26) 1.386(2) yes
C(26) C(27) 1.465(2) yes
C(27) C(28) 1.389(2) yes
C(27) C(32) 1.398(2) yes
C(28) C(29) 1.381(2) yes
C(29) C(30) 1.370(3) yes
C(30) C(31) 1.389(3) yes
C(31) C(32) 1.382(2) yes
C(32) C(33) 1.520(2) yes
C(33) C(34) 1.532(2) yes
C(33) C(35) 1.530(2) yes
C(41) C(42) 1.380(2) yes
C(41) C(46) 1.395(2) yes
C(41) C(53) 1.518(2) yes
C(42) C(43) 1.393(2) yes
C(43) C(44) 1.389(2) yes
C(44) C(45) 1.377(2) yes
C(45) C(46) 1.390(2) yes
C(46) C(47) 1.464(2) yes
C(47) C(48) 1.391(2) yes
C(47) C(52) 1.401(2) yes
C(48) C(49) 1.385(3) yes
C(49) C(50) 1.378(4) yes
C(50) C(51) 1.370(3) yes
C(51) C(52) 1.385(2) yes
C(52) C(53) 1.512(2) yes
C(53) C(54) 1.537(2) yes
C(53) C(55) 1.530(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
N(4) C(45) 3.482(2) 3_645
N(4) C(5) 3.588(3) 2_645
C(2) C(30) 3.522(3) 1_545
C(6) C(10) 3.596(3) 4_445
C(11) C(25) 3.394(3) 3_655
C(11) C(26) 3.549(2) 3_655
C(35) C(55) 3.516(3) 3_656
