#------------------------------------------------------------------------------
#$Date: 2020-04-09 04:39:08 +0300 (Thu, 09 Apr 2020) $
#$Revision: 250518 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/02/7240291.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_7240291
loop_
_publ_author_name
'Gao, Lei'
'Hao, Yunhui'
'Zhang, Xiunan'
'Huang, Xin'
'Wang, Ting'
'Hao, Hongxun'
_publ_section_title
;
 Polymorph Induced Diversity of Photomechanical Motions of Molecular
 Crystals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00311E
_journal_year                    2020
_chemical_formula_sum            'C10 H8 N4'
_chemical_formula_weight         184.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-12 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7844(10)
_cell_length_b                   6.1705(12)
_cell_length_c                   15.430(3)
_cell_measurement_reflns_used    1294
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.8864
_cell_measurement_theta_min      2.6568
_cell_volume                     452.67(16)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4568
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.919
_diffrn_reflns_theta_min         2.657
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0782P)²+0.0199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.000
_reflns_number_gt                904
_reflns_number_total             1080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00311e7.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240291
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_file
;
TITL shelxl in P2(1)/n
    shelxl.res
    created by SHELXL-2018/3 at 14:48:53 on 24-Oct-2019
CELL 0.71073   4.7844   6.1705  15.4301  90.000  96.418  90.000
ZERR    2.00   0.0010   0.0012   0.0031   0.000   0.030   0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C  H  N
UNIT 20 16 8
L.S. 4
ACTA
CONF
HTAB
SIZE 0.20 0.18 0.12
TEMP -160
BOND  $H
FMAP 2
PLAN 20
WGHT    0.078200    0.019900
FVAR       1.83149
MOLE 1
N1    3    0.601577    0.167703    0.802383    11.00000    0.02786    0.04211 =
         0.03046    0.01240    0.01181    0.00474
N2    3    0.038923    0.094994    0.993207    11.00000    0.02379    0.02600 =
         0.02106    0.00024    0.00706   -0.00062
C1    1    0.533144    0.330470    0.853137    11.00000    0.02899    0.03408 =
         0.03894    0.01099    0.00861   -0.00364
AFIX  43
H1    2    0.616777    0.468123    0.846221    11.00000   -1.20000
AFIX   0
C2    1    0.345926    0.309482    0.915640    11.00000    0.02787    0.02753 =
         0.02843    0.00175    0.00648   -0.00193
AFIX  43
H2    2    0.301745    0.429988    0.949928    11.00000   -1.20000
AFIX   0
C3    1    0.225806    0.108189    0.926492    11.00000    0.01927    0.02802 =
         0.01857    0.00268    0.00419    0.00074
C4    1    0.289821   -0.062765    0.873466    11.00000    0.02784    0.02822 =
         0.02463    0.00033    0.00915   -0.00013
AFIX  43
H4    2    0.206928   -0.201499    0.878356    11.00000   -1.20000
AFIX   0
C5    1    0.478839   -0.024374    0.813090    11.00000    0.02966    0.03784 =
         0.02441    0.00256    0.00982    0.00699
AFIX  43
H5    2    0.523941   -0.141448    0.777162    11.00000   -1.20000
AFIX   0
HKLF 4




REM  shelxl in P2(1)/n
REM wR2 = 0.1246, GooF = S = 1.050, Restrained GooF = 1.050 for all data
REM R1 = 0.0447 for 904 Fo > 4sig(Fo) and 0.0547 for all 1080 data
REM 64 parameters refined using 0 restraints

END

WGHT      0.0732      0.0191

REM Instructions for potential hydrogen bonds
EQIV $2 -x+3/2, y-1/2, -z+3/2
HTAB C5 N1_$2

REM Highest difference peak  0.173,  deepest hole -0.202,  1-sigma level  0.045
Q1    1   0.3872 -0.0373  0.8431  11.00000  0.05    0.17
Q2    1   0.1443  0.1006  0.9534  11.00000  0.05    0.17
Q3    1   0.6994  0.1843  0.7609  11.00000  0.05    0.16
Q4    1   0.4162  0.3170  0.8818  11.00000  0.05    0.14
Q5    1   0.2087  0.5056  0.9580  11.00000  0.05    0.13
Q6    1   0.2571  0.1998  0.9164  11.00000  0.05    0.13
Q7    1   0.2358  0.0196  0.9001  11.00000  0.05    0.13
Q8    1  -0.0391  0.2209  1.0064  11.00000  0.05    0.13
Q9    1   0.4579  0.5535  0.8035  11.00000  0.05    0.12
Q10   1   0.2063  0.2139  0.9040  11.00000  0.05    0.12
Q11   1   0.2840 -0.3010  0.9263  11.00000  0.05    0.10
Q12   1   0.0270 -0.2889  0.9426  11.00000  0.05    0.10
Q13   1   0.6923  0.2702  0.7763  11.00000  0.05    0.10
Q14   1   0.6796 -0.1422  0.7826  11.00000  0.05    0.10
Q15   1   0.7208  0.5213  0.7581  11.00000  0.05    0.10
Q16   1   0.5615 -0.2359  0.7608  11.00000  0.05    0.10
Q17   1   0.7937 -0.0132  0.8036  11.00000  0.05    0.10
Q18   1   0.5538  0.4701  0.7638  11.00000  0.05    0.09
Q19   1  -0.2095  0.2186  0.9620  11.00000  0.05    0.09
Q20   1   0.5800  0.4894  0.7974  11.00000  0.05    0.09
;
_shelx_res_checksum              67772
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6016(2) 0.16770(19) 0.80238(7) 0.0328(3) Uani 1 1 d . . . . .
N2 N 0.0389(2) 0.09499(15) 0.99321(6) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.5331(3) 0.3305(2) 0.85314(9) 0.0336(4) Uani 1 1 d . . . . .
H1 H 0.616777 0.468123 0.846221 0.040 Uiso 1 1 calc R U . . .
C2 C 0.3459(2) 0.3095(2) 0.91564(8) 0.0277(3) Uani 1 1 d . . . . .
H2 H 0.301745 0.429988 0.949928 0.033 Uiso 1 1 calc R U . . .
C3 C 0.2258(2) 0.10819(19) 0.92649(7) 0.0218(3) Uani 1 1 d . . . . .
C4 C 0.2898(2) -0.0628(2) 0.87347(8) 0.0264(3) Uani 1 1 d . . . . .
H4 H 0.206928 -0.201499 0.878356 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4788(2) -0.0244(2) 0.81309(8) 0.0301(3) Uani 1 1 d . . . . .
H5 H 0.523941 -0.141448 0.777162 0.036 Uiso 1 1 calc R U . . .
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 0.0279(5) 0.0421(7) 0.0305(6) 0.0124(5) 0.0118(4) 0.0047(5)
N2 0.0238(5) 0.0260(5) 0.0211(5) 0.0002(4) 0.0071(4) -0.0006(4)
C1 0.0290(6) 0.0341(7) 0.0389(8) 0.0110(6) 0.0086(5) -0.0036(5)
C2 0.0279(6) 0.0275(6) 0.0284(7) 0.0017(5) 0.0065(5) -0.0019(5)
C3 0.0193(5) 0.0280(6) 0.0186(6) 0.0027(4) 0.0042(4) 0.0007(4)
C4 0.0278(6) 0.0282(6) 0.0246(6) 0.0003(5) 0.0092(5) -0.0001(5)
C5 0.0297(6) 0.0378(7) 0.0244(7) 0.0026(5) 0.0098(5) 0.0070(5)
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 116.91(10) . . ?
N2 N2 C3 113.08(11) 3_557 . ?
N1 C1 C2 123.65(12) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 118.29(11) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 119.15(11) . . ?
C2 C3 N2 115.85(10) . . ?
C4 C3 N2 124.99(11) . . ?
C5 C4 C3 117.91(12) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 124.06(12) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
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 C1 1.3366(18) . ?
N1 C5 1.3411(18) . ?
N2 N2 1.2548(19) 3_557 ?
N2 C3 1.4393(15) . ?
C1 C2 1.3937(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.3866(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.3900(17) . ?
C4 C5 1.3893(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.5(2) . . . . ?
N1 C1 C2 C3 0.7(2) . . . . ?
C1 C2 C3 C4 -1.73(18) . . . . ?
C1 C2 C3 N2 178.71(10) . . . . ?
N2 N2 C3 C2 -172.57(12) 3_557 . . . ?
N2 N2 C3 C4 7.9(2) 3_557 . . . ?
C2 C3 C4 C5 1.66(18) . . . . ?
N2 C3 C4 C5 -178.82(10) . . . . ?
C1 N1 C5 C4 -0.55(19) . . . . ?
C3 C4 C5 N1 -0.53(19) . . . . ?
