#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/20/7102009.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_7102009
loop_
_publ_author_name
'Maeda, Hiromitsu'
'Hasegawa, Masahiro'
'Ueda, Atsushi'
_publ_section_title
;
 Hydrogen bonding self-assemblies with 1-D linear, dimeric and
 hexagonal nanostructures of meso-pyridyl-substituted dipyrromethanes.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2726
_journal_page_last               2728
_journal_paper_doi               10.1039/b703236f
_journal_year                    2007
_chemical_formula_moiety         'C15 H15 N3'
_chemical_formula_sum            'C15 H15 N3'
_chemical_formula_weight         237.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   27.653(8)
_cell_length_b                   27.653(8)
_cell_length_c                   8.536(3)
_cell_measurement_reflns_used    10205
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.3
_cell_volume                     5653(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17891
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0597
_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)+(0.0550P)²+2.9401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                1660
_reflns_number_total             2862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703236f.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7102009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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
N1 N 0.22590(8) 0.21203(8) 0.3228(2) 0.0310(5) Uani 1 1 d .
H1N H 0.1905 0.1973 0.3482 0.037 Uiso 1 1 calc R
N2 N 0.13253(7) 0.09559(8) 0.4164(2) 0.0282(5) Uani 1 1 d .
H2N H 0.1310 0.1173 0.4893 0.034 Uiso 1 1 calc R
N3 N 0.20532(8) 0.09267(8) 0.7004(2) 0.0312(5) Uani 1 1 d .
C1 C 0.25642(11) 0.26132(10) 0.2442(3) 0.0354(6) Uani 1 1 d .
H1 H 0.2432 0.2852 0.2083 0.042 Uiso 1 1 calc R
C2 C 0.30918(11) 0.27003(11) 0.2266(3) 0.0408(7) Uani 1 1 d .
H2 H 0.3395 0.3011 0.1766 0.049 Uiso 1 1 calc R
C3 C 0.31050(10) 0.22425(10) 0.2967(3) 0.0352(6) Uani 1 1 d .
H3 H 0.3419 0.2190 0.3016 0.042 Uiso 1 1 calc R
C4 C 0.25856(9) 0.18895(9) 0.3562(2) 0.0268(5) Uani 1 1 d .
C5 C 0.23594(9) 0.13392(9) 0.4428(3) 0.0257(5) Uani 1 1 d .
C6 C 0.17938(9) 0.09308(9) 0.3777(3) 0.0241(5) Uani 1 1 d .
C7 C 0.16416(10) 0.05408(9) 0.2611(3) 0.0294(5) Uani 1 1 d .
H7 H 0.1879 0.0431 0.2113 0.035 Uiso 1 1 calc R
C8 C 0.10679(10) 0.03296(10) 0.2278(3) 0.0330(6) Uani 1 1 d .
H8 H 0.0852 0.0054 0.1518 0.040 Uiso 1 1 calc R
C9 C 0.08852(10) 0.05952(10) 0.3253(3) 0.0324(6) Uani 1 1 d .
H9 H 0.0517 0.0539 0.3292 0.039 Uiso 1 1 calc R
C10 C 0.23163(9) 0.14105(10) 0.6195(3) 0.0253(5) Uani 1 1 d .
C11 C 0.25413(9) 0.19233(10) 0.6935(3) 0.0299(5) Uani 1 1 d .
H11 H 0.2726 0.2258 0.6341 0.036 Uiso 1 1 calc R
C12 C 0.24958(10) 0.19456(10) 0.8537(3) 0.0322(6) Uani 1 1 d .
H12 H 0.2654 0.2295 0.9062 0.039 Uiso 1 1 calc R
C13 C 0.22183(10) 0.14544(10) 0.9362(3) 0.0345(6) Uani 1 1 d .
H13 H 0.2172 0.1456 1.0464 0.041 Uiso 1 1 calc R
C14 C 0.20093(10) 0.09599(11) 0.8552(3) 0.0353(6) Uani 1 1 d .
H14 H 0.1822 0.0621 0.9129 0.042 Uiso 1 1 calc R
C15 C 0.27646(10) 0.11161(11) 0.4185(3) 0.0356(6) Uani 1 1 d .
H15A H 0.3132 0.1384 0.4612 0.043 Uiso 1 1 calc R
H15B H 0.2799 0.1065 0.3063 0.043 Uiso 1 1 calc R
H15C H 0.2621 0.0757 0.4726 0.043 Uiso 1 1 calc R
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
C1 N1 C4 110.1(2)
C1 N1 H1N 124.9
C4 N1 H1N 124.9
C9 N2 C6 110.20(19)
C9 N2 H2N 124.9
C6 N2 H2N 124.9
C14 N3 C10 117.4(2)
C2 C1 N1 107.6(2)
C2 C1 H1 126.2
N1 C1 H1 126.2
C1 C2 C3 107.4(2)
C1 C2 H2 126.3
C3 C2 H2 126.3
C4 C3 C2 107.9(2)
C4 C3 H3 126.1
C2 C3 H3 126.1
C3 C4 N1 107.0(2)
C3 C4 C5 131.0(2)
N1 C4 C5 122.07(19)
C6 C5 C4 108.98(18)
C6 C5 C10 109.96(18)
C4 C5 C10 111.73(18)
C6 C5 C15 109.93(19)
C4 C5 C15 108.58(18)
C10 C5 C15 107.62(18)
C7 C6 N2 106.76(19)
C7 C6 C5 130.9(2)
N2 C6 C5 121.77(19)
C6 C7 C8 108.1(2)
C6 C7 H7 126.0
C8 C7 H7 126.0
C9 C8 C7 107.2(2)
C9 C8 H8 126.4
C7 C8 H8 126.4
C8 C9 N2 107.8(2)
C8 C9 H9 126.1
N2 C9 H9 126.1
N3 C10 C11 121.7(2)
N3 C10 C5 114.4(2)
C11 C10 C5 123.8(2)
C12 C11 C10 119.6(2)
C12 C11 H11 120.2
C10 C11 H11 120.2
C13 C12 C11 118.9(2)
C13 C12 H12 120.6
C11 C12 H12 120.6
C12 C13 C14 118.3(2)
C12 C13 H13 120.8
C14 C13 H13 120.8
N3 C14 C13 124.0(2)
N3 C14 H14 118.0
C13 C14 H14 118.0
C5 C15 H15A 109.5
C5 C15 H15B 109.5
H15A C15 H15B 109.5
C5 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C1 1.367(3)
N1 C4 1.371(3)
N1 H1N 0.8800
N2 C9 1.366(3)
N2 C6 1.372(3)
N2 H2N 0.8800
N3 C14 1.334(3)
N3 C10 1.350(3)
C1 C2 1.363(4)
C1 H1 0.9500
C2 C3 1.417(4)
C2 H2 0.9500
C3 C4 1.368(3)
C3 H3 0.9500
C4 C5 1.517(3)
C5 C6 1.505(3)
C5 C10 1.533(3)
C5 C15 1.540(3)
C6 C7 1.370(3)
C7 C8 1.418(3)
C7 H7 0.9500
C8 C9 1.364(3)
C8 H8 0.9500
C9 H9 0.9500
C10 C11 1.384(3)
C11 C12 1.378(3)
C11 H11 0.9500
C12 C13 1.374(3)
C12 H12 0.9500
C13 C14 1.376(3)
C13 H13 0.9500
C14 H14 0.9500
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
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
C4 N1 C1 C2 0.1(3)
N1 C1 C2 C3 0.2(3)
C1 C2 C3 C4 -0.4(3)
C2 C3 C4 N1 0.4(3)
C2 C3 C4 C5 180.0(2)
C1 N1 C4 C3 -0.3(3)
C1 N1 C4 C5 -179.9(2)
C3 C4 C5 C6 -135.8(2)
N1 C4 C5 C6 43.7(3)
C3 C4 C5 C10 102.5(3)
N1 C4 C5 C10 -78.0(3)
C3 C4 C5 C15 -16.1(3)
N1 C4 C5 C15 163.4(2)
C9 N2 C6 C7 -0.7(3)
C9 N2 C6 C5 171.2(2)
C4 C5 C6 C7 92.6(3)
C10 C5 C6 C7 -144.6(2)
C15 C5 C6 C7 -26.3(3)
C4 C5 C6 N2 -77.2(2)
C10 C5 C6 N2 45.6(3)
C15 C5 C6 N2 163.94(19)
N2 C6 C7 C8 0.5(2)
C5 C6 C7 C8 -170.4(2)
C6 C7 C8 C9 -0.2(3)
C7 C8 C9 N2 -0.3(3)
C6 N2 C9 C8 0.6(3)
C14 N3 C10 C11 1.0(3)
C14 N3 C10 C5 179.0(2)
C6 C5 C10 N3 50.9(2)
C4 C5 C10 N3 172.10(18)
C15 C5 C10 N3 -68.8(2)
C6 C5 C10 C11 -131.2(2)
C4 C5 C10 C11 -10.0(3)
C15 C5 C10 C11 109.1(2)
N3 C10 C11 C12 -0.3(3)
C5 C10 C11 C12 -178.1(2)
C10 C11 C12 C13 -1.1(3)
C11 C12 C13 C14 1.6(4)
C10 N3 C14 C13 -0.5(4)
C12 C13 C14 N3 -0.9(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149678
