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#$Date: 2020-08-29 00:12:24 +0300 (Sat, 29 Aug 2020) $
#$Revision: 255715 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/79/4517989.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_4517989
loop_
_publ_author_name
'Yadav, Ashok'
'Panda, Dillip K.'
'Zhang, Shiyu'
'Zhou, Wei'
'Saha, Sourav'
_publ_section_title
;
 Electrically Conductive 3D Metal-Organic Framework Featuring π-Acidic
 Hexaazatriphenylene Hexacarbonitrile Ligands with Anion-π Interaction
 and Efficient Charge-Transport Capabilities.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c12388
_journal_year                    2020
_chemical_formula_sum            'C18 N12'
_chemical_formula_weight         384.30
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   23.7778(5)
_cell_length_b                   23.7778(5)
_cell_length_c                   15.0626(4)
_cell_measurement_reflns_used    6635
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.06
_cell_measurement_theta_min      2.88
_cell_volume                     7375.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43621
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.880
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0497P)²+12.1624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1676
_reflns_number_total             2044
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c12388_si_003.cif
_cod_data_source_block           HATHCN
_cod_original_cell_volume        7375.2(4)
_cod_database_code               4517989
_shelx_shelxl_version_number     2014/7
_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   0.978
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
C1 C 0.58396(11) 0.49802(10) 0.35524(15) 0.0434(5) Uani 1 1 d . . . . .
C2 C 0.66279(11) 0.44854(12) 0.42839(16) 0.0497(6) Uani 1 1 d . . . . .
C3 C 0.27513(11) 0.38202(11) 0.51335(15) 0.0473(5) Uani 1 1 d . . . . .
C1R C 0.55806(10) 0.44884(9) 0.42423(13) 0.0401(5) Uani 1 1 d . . . . .
C2R C 0.59710(10) 0.42535(10) 0.45981(14) 0.0407(5) Uani 1 1 d . . . . .
C3R C 0.51499(9) 0.35847(9) 0.54949(13) 0.0358(4) Uani 1 1 d . . . . .
C4R C 0.47600(10) 0.38196(9) 0.51498(13) 0.0367(5) Uani 1 1 d . . . . .
C5R C 0.41004(10) 0.35674(9) 0.54916(13) 0.0359(4) Uani 1 1 d . . . . .
C6R C 0.31434(10) 0.35615(10) 0.54865(13) 0.0392(5) Uani 1 1 d . . . . .
N1 N 0.60829(11) 0.53749(10) 0.30325(15) 0.0596(6) Uani 1 1 d . . . . .
N2 N 0.71418(11) 0.46670(12) 0.40396(17) 0.0698(7) Uani 1 1 d . . . . .
N3 N 0.24525(12) 0.40342(12) 0.48644(17) 0.0697(7) Uani 1 1 d . . . . .
N1R N 0.49783(9) 0.42757(8) 0.45151(11) 0.0401(4) Uani 1 1 d . . . . .
N2R N 0.57630(9) 0.38068(8) 0.52194(12) 0.0416(4) Uani 1 1 d . . . . .
N3R N 0.37306(9) 0.37922(8) 0.51457(11) 0.0396(4) Uani 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'
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
N1 C1 C1R 175.3(3) . . ?
N2 C2 C2R 179.9(4) . . ?
N3 C3 C6R 178.7(3) . . ?
N1R C1R C2R 122.20(18) . . ?
N1R C1R C1 118.19(19) . . ?
C2R C1R C1 119.61(19) . . ?
N2R C2R C1R 122.43(19) . . ?
N2R C2R C2 116.0(2) . . ?
C1R C2R C2 121.55(19) . . ?
N2R C3R C4R 122.22(18) . . ?
N2R C3R C3R 117.33(11) . 17 ?
C4R C3R C3R 120.45(11) . 17 ?
N1R C4R C3R 121.46(18) . . ?
N1R C4R C5R 118.98(18) . . ?
C3R C4R C5R 119.56(17) . . ?
N3R C5R C5R 121.28(11) . 17 ?
N3R C5R C4R 118.77(18) . . ?
C5R C5R C4R 119.94(11) 17 . ?
N3R C6R C6R 121.93(12) . 17 ?
N3R C6R C3 116.82(19) . . ?
C6R C6R C3 121.22(13) 17 . ?
C1R N1R C4R 115.98(18) . . ?
C2R N2R C3R 115.72(18) . . ?
C6R N3R C5R 116.77(18) . . ?
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
C1 N1 1.134(3) . ?
C1 C1R 1.451(3) . ?
C2 N2 1.135(3) . ?
C2 C2R 1.451(3) . ?
C3 N3 1.135(3) . ?
C3 C6R 1.451(3) . ?
C1R N1R 1.323(3) . ?
C1R C2R 1.407(3) . ?
C2R N2R 1.313(3) . ?
C3R N2R 1.344(3) . ?
C3R C4R 1.400(3) . ?
C3R C3R 1.453(4) 17 ?
C4R N1R 1.340(3) . ?
C4R C5R 1.464(3) . ?
C5R N3R 1.342(3) . ?
C5R C5R 1.410(4) 17 ?
C6R N3R 1.322(3) . ?
C6R C6R 1.405(4) 17 ?
