#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180393 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/62/7206265.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_7206265
loop_
_publ_author_name
'Lee, Hong-Jyun'
'Cheng, Pi-Yun'
'Chen, Chih-Yuan'
'Shen, Jiun-Shian'
'Nandi, Debkumar'
'Lee, Hon Man'
_publ_section_title
;
 Controlled assembly of an unprecedented 2D + 3D interpenetrated array
 of (4,4)-connected and pcu topologies
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4814
_journal_paper_doi               10.1039/c1ce05247k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H14 N4'
_chemical_formula_sum            'C20 H14 N4'
_chemical_formula_weight         310.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.010(4)
_cell_angle_beta                 103.997(4)
_cell_angle_gamma                93.971(4)
_cell_formula_units_Z            1
_cell_length_a                   5.6711(11)
_cell_length_b                   8.1633(16)
_cell_length_c                   8.5872(17)
_cell_measurement_reflns_used    1563
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     383.83(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4614
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         2.45
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9944
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             162
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.277
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                1556
_reflns_number_total             1968
_reflns_threshold_expression     I>2σ
_cod_data_source_file            c1ce05247k.txt
_cod_data_source_block           dia_hcl366
_cod_database_code               7206265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.54646(19) 0.24441(14) 0.62325(14) 0.0245(3) Uani 1 1 d . . .
H1 H 0.6353 0.3189 0.5728 0.029 Uiso 1 1 calc R . .
C2 C 0.4484(2) 0.04308(15) 0.75016(15) 0.0281(3) Uani 1 1 d . . .
H2 H 0.4584 -0.0536 0.8075 0.034 Uiso 1 1 calc R . .
C3 C 0.2451(2) 0.12657(14) 0.70895(14) 0.0262(3) Uani 1 1 d . . .
H3 H 0.0915 0.1008 0.7317 0.031 Uiso 1 1 calc R . .
C4 C 0.15501(18) 0.38057(13) 0.56208(13) 0.0199(2) Uani 1 1 d . . .
C5 C 0.11219(18) 0.50628(13) 0.66789(13) 0.0203(2) Uani 1 1 d . . .
C6 C 0.2223(2) 0.51731(15) 0.83680(14) 0.0261(3) Uani 1 1 d . . .
H6 H 0.3300 0.4381 0.8809 0.031 Uiso 1 1 calc R . .
C7 C 0.1743(2) 0.64018(16) 0.93490(15) 0.0303(3) Uani 1 1 d . . .
H7 H 0.2485 0.6457 1.0470 0.036 Uiso 1 1 calc R . .
C8 C 0.0149(2) 0.76020(15) 0.87177(15) 0.0297(3) Uani 1 1 d . . .
H8 H -0.0174 0.8446 0.9423 0.036 Uiso 1 1 calc R . .
C9 C -0.0923(2) 0.75600(14) 0.71181(14) 0.0252(3) Uani 1 1 d . . .
H9 H -0.1971 0.8381 0.6714 0.030 Uiso 1 1 calc R . .
C10 C -0.04830(17) 0.62874(13) 0.60375(13) 0.0200(2) Uani 1 1 d . . .
N1 N 0.63781(17) 0.11753(12) 0.69755(12) 0.0267(3) Uani 1 1 d . . .
N2 N 0.30964(15) 0.25633(11) 0.62725(11) 0.0211(2) Uani 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
C1 0.0169(5) 0.0239(6) 0.0342(6) 0.0058(5) 0.0077(4) 0.0046(4)
C2 0.0269(6) 0.0234(6) 0.0371(6) 0.0103(5) 0.0100(5) 0.0092(5)
C3 0.0220(5) 0.0220(6) 0.0383(6) 0.0100(5) 0.0122(5) 0.0056(4)
C4 0.0152(5) 0.0157(5) 0.0302(6) 0.0060(4) 0.0064(4) 0.0040(4)
C5 0.0154(5) 0.0180(5) 0.0281(6) 0.0042(4) 0.0059(4) 0.0023(4)
C6 0.0223(5) 0.0256(6) 0.0298(6) 0.0049(5) 0.0036(4) 0.0050(4)
C7 0.0305(6) 0.0325(7) 0.0267(6) 0.0008(5) 0.0047(5) 0.0032(5)
C8 0.0312(6) 0.0253(6) 0.0332(6) -0.0034(5) 0.0101(5) 0.0040(5)
C9 0.0237(5) 0.0184(5) 0.0350(6) 0.0015(5) 0.0094(5) 0.0049(4)
C10 0.0157(5) 0.0161(5) 0.0293(6) 0.0036(4) 0.0071(4) 0.0020(4)
N1 0.0198(4) 0.0256(5) 0.0360(6) 0.0061(4) 0.0068(4) 0.0084(4)
N2 0.0169(4) 0.0188(5) 0.0292(5) 0.0055(4) 0.0066(4) 0.0056(3)
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
N1 C1 N2 112.05(10) . . ?
N1 C1 H1 124.0 . . ?
N2 C1 H1 124.0 . . ?
C3 C2 N1 111.01(10) . . ?
C3 C2 H2 124.5 . . ?
N1 C2 H2 124.5 . . ?
C2 C3 N2 105.31(10) . . ?
C2 C3 H3 127.3 . . ?
N2 C3 H3 127.3 . . ?
C10 C4 C5 122.27(9) 2_566 . ?
C10 C4 N2 119.11(9) 2_566 . ?
C5 C4 N2 118.61(9) . . ?
C4 C5 C6 122.52(9) . . ?
C4 C5 C10 118.85(10) . . ?
C6 C5 C10 118.64(9) . . ?
C7 C6 C5 120.56(10) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.77(11) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.88(10) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.44(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C4 C10 C9 122.42(9) 2_566 . ?
C4 C10 C5 118.88(9) 2_566 . ?
C9 C10 C5 118.70(10) . . ?
C1 N1 C2 104.70(9) . . ?
C1 N2 C3 106.93(9) . . ?
C1 N2 C4 127.32(9) . . ?
C3 N2 C4 125.75(8) . . ?
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 1.3160(14) . ?
C1 N2 1.3618(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.3625(15) . ?
C2 N1 1.3785(15) . ?
C2 H2 0.9500 . ?
C3 N2 1.3773(14) . ?
C3 H3 0.9500 . ?
C4 C10 1.4019(16) 2_566 ?
C4 C5 1.4075(15) . ?
C4 N2 1.4340(12) . ?
C5 C6 1.4291(16) . ?
C5 C10 1.4396(13) . ?
C6 C7 1.3600(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.4189(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.3585(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.4316(15) . ?
C9 H9 0.9500 . ?
C10 C4 1.4019(16) 2_566 ?
