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#$Date: 2019-09-26 12:00:40 +0300 (Thu, 26 Sep 2019) $
#$Revision: 218872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/41/7234191.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_7234191
loop_
_publ_author_name
'Yoshinori Yamanoi'
'Kazuhiro Takahashi'
'Takeshi Hamada'
'Norikazu Ohshima'
'Masashi Kurashina'
'Yohei Hattori'
'Tetsuro Kusamoto'
'Ryota Sakamoto'
'Mariko Miyachi'
'Hiroshi Nishihara'
_publ_section_title
;
 Synthesis, characterization, and physical properties of
 oligo(1-(N,N-dimethylamino)pyrrole)s and their doped forms, precursors of
 candidates for molecular flat-band ferromagnets
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4316
_journal_page_last               4320
_journal_paper_doi               10.1039/C4TC02941K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C24 H34 N8'
_chemical_formula_sum            'C24 H34 N8'
_chemical_formula_weight         434.59
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 126.073(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.414(12)
_cell_length_b                   7.947(3)
_cell_length_c                   15.216(8)
_cell_measurement_temperature    103
_cell_volume                     2288.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8732
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.2
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+1.4889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                2299
_reflns_number_total             2609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-4316.cif
_cod_data_source_block           3
_cod_original_cell_volume        2288.3(19)
_cod_database_code               7234191
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.95595(5) 0.16048(11) 0.11900(7) 0.0136(2) Uani 1 1 d . . .
N3 N 1.00444(5) 0.29338(11) 0.14895(8) 0.0163(2) Uani 1 1 d . . .
N2 N 0.81495(5) 0.33303(12) -0.11912(7) 0.0159(2) Uani 1 1 d . . .
N1 N 0.78049(5) 0.35818(12) -0.06857(8) 0.0180(2) Uani 1 1 d . . .
C12 C 0.97012(6) 0.03536(13) 0.19234(9) 0.0134(2) Uani 1 1 d . . .
C10 C 0.87643(6) -0.04071(14) 0.02460(9) 0.0160(2) Uani 1 1 d . . .
H10 H 0.8387 -0.1024 -0.0319 0.019 Uiso 1 1 calc R . .
C9 C 0.89830(6) 0.11418(13) 0.01514(9) 0.0139(2) Uani 1 1 d . . .
C6 C 0.86871(6) 0.21736(13) -0.08315(9) 0.0145(2) Uani 1 1 d . . .
C1 C 0.70712(6) 0.29925(16) -0.14097(10) 0.0229(3) Uani 1 1 d . . .
H1A H 0.7066 0.1824 -0.1575 0.034 Uiso 1 1 calc R . .
H1B H 0.6824 0.3635 -0.2071 0.034 Uiso 1 1 calc R . .
H1C H 0.6843 0.3133 -0.1057 0.034 Uiso 1 1 calc R . .
C5 C 0.88444(6) 0.22003(14) -0.15742(9) 0.0175(2) Uani 1 1 d . . .
H5 H 0.9184 0.1546 -0.1546 0.021 Uiso 1 1 calc R . .
C7 C 0.96980(6) 0.45746(14) 0.12068(10) 0.0205(3) Uani 1 1 d . . .
H7A H 0.9445 0.4685 0.1521 0.031 Uiso 1 1 calc R . .
H7B H 0.9374 0.4671 0.043 0.031 Uiso 1 1 calc R . .
H7C H 1.0048 0.5447 0.1483 0.031 Uiso 1 1 calc R . .
C2 C 0.78200(7) 0.53668(16) -0.04269(11) 0.0244(3) Uani 1 1 d . . .
H2A H 0.8301 0.5742 0.0046 0.037 Uiso 1 1 calc R . .
H2B H 0.7594 0.5512 -0.0072 0.037 Uiso 1 1 calc R . .
H2C H 0.7575 0.6015 -0.1086 0.037 Uiso 1 1 calc R . .
C11 C 0.92113(6) -0.09052(14) 0.13511(9) 0.0153(2) Uani 1 1 d . . .
H11 H 0.918 -0.1904 0.1639 0.018 Uiso 1 1 calc R . .
C4 C 0.83986(6) 0.33973(15) -0.23859(9) 0.0191(3) Uani 1 1 d . . .
H4 H 0.8396 0.3679 -0.2981 0.023 Uiso 1 1 calc R . .
C8 C 1.04429(6) 0.26763(16) 0.10347(10) 0.0210(3) Uani 1 1 d . . .
H8A H 1.0661 0.1586 0.1242 0.032 Uiso 1 1 calc R . .
H8B H 1.0801 0.3526 0.1308 0.032 Uiso 1 1 calc R . .
H8C H 1.0128 0.2748 0.0256 0.032 Uiso 1 1 calc R . .
C3 C 0.79705(6) 0.40670(15) -0.21367(9) 0.0187(2) Uani 1 1 d . . .
H3 H 0.7622 0.4875 -0.2537 0.022 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 0 '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
C12 N4 C9 109.72(9) . .
C12 N4 N3 120.77(9) . .
C9 N4 N3 128.30(9) . .
N4 N3 C7 111.75(9) . .
N4 N3 C8 110.89(9) . .
C7 N3 C8 112.51(9) . .
C3 N2 C6 110.08(9) . .
C3 N2 N1 126.08(10) . .
C6 N2 N1 123.64(9) . .
N2 N1 C2 110.50(9) . .
N2 N1 C1 109.63(9) . .
C2 N1 C1 110.02(9) . .
C11 C12 N4 107.31(10) . .
C11 C12 C12 127.57(8) . 2_755
N4 C12 C12 124.98(8) . 2_755
C9 C10 C11 108.33(10) . .
C10 C9 N4 106.84(10) . .
C10 C9 C6 128.62(10) . .
N4 C9 C6 124.53(10) . .
C5 C6 N2 106.56(10) . .
C5 C6 C9 130.36(10) . .
N2 C6 C9 123.05(10) . .
C6 C5 C4 108.05(11) . .
C12 C11 C10 107.79(10) . .
C3 C4 C5 107.66(11) . .
N2 C3 C4 107.64(10) . .
H10 C10 C9 125.8 . .
H10 C10 C11 125.8 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1B 109.4 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C6 C5 H5 126.0 . .
H5 C5 C4 126.0 . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.4 . .
N3 C7 H7C 109.4 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.4 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.4 . .
H2B C2 H2C 109.6 . .
C12 C11 H11 126.1 . .
C10 C11 H11 126.1 . .
C5 C4 H4 126.2 . .
H4 C4 C3 126.1 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8B 109.4 . .
H8A C8 H8C 109.4 . .
H8B C8 H8C 109.5 . .
N2 C3 H3 126.2 . .
C4 C3 H3 126.1 . .
H10 C10 C9 125.8 . .
H10 C10 C11 125.8 . .
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1B 109.4 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C6 C5 H5 126.0 . .
H5 C5 C4 126.0 . .
N3 C7 H7A 109.5 . .
N3 C7 H7B 109.4 . .
N3 C7 H7C 109.4 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.4 . .
N1 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
N1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.4 . .
H2B C2 H2C 109.6 . .
C12 C11 H11 126.1 . .
C10 C11 H11 126.1 . .
C5 C4 H4 126.2 . .
H4 C4 C3 126.1 . .
N3 C8 H8A 109.5 . .
N3 C8 H8B 109.5 . .
N3 C8 H8C 109.5 . .
H8A C8 H8B 109.4 . .
H8A C8 H8C 109.4 . .
H8B C8 H8C 109.5 . .
N2 C3 H3 126.2 . .
C4 C3 H3 126.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N4 C12 1.3813(14) .
N4 C9 1.3938(15) .
N4 N3 1.4152(13) .
N3 C7 1.4601(15) .
N3 C8 1.4669(16) .
N2 C3 1.3705(16) .
N2 C6 1.3849(15) .
N2 N1 1.4188(14) .
N1 C2 1.4670(16) .
N1 C1 1.4681(16) .
C12 C11 1.3778(15) .
C12 C12 1.465(2) 2_755
C10 C9 1.3728(16) .
C10 C11 1.4167(17) .
C9 C6 1.4727(16) .
C6 C5 1.3795(16) .
C5 C4 1.4148(17) .
C4 C3 1.3709(17) .
C10 H10 0.930 .
C1 H1A 0.960 .
C1 H1B 0.960 .
C1 H1C 0.961 .
C5 H5 0.930 .
C7 H7A 0.960 .
C7 H7B 0.960 .
C7 H7C 0.961 .
C2 H2A 0.960 .
C2 H2B 0.960 .
C2 H2C 0.961 .
C11 H11 0.930 .
C4 H4 0.929 .
C8 H8A 0.960 .
C8 H8B 0.960 .
C8 H8C 0.960 .
C3 H3 0.929 .
C10 H10 0.930 .
