#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/53/7105316.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_7105316
loop_
_publ_author_name
'Moreau, Louis'
'Balland-Longeau, Alexia'
'Mazabraud, Philippe'
'Duchêne, Alain'
'Thibonnet, Jérôme'
_publ_section_title
;
 Supramolecular and core-shell materials from self-assembled fibers.
;
_journal_issue                   9
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1464
_journal_page_last               1466
_journal_paper_doi               10.1039/b917279c
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C22 H26 N2'
_chemical_formula_sum            'C22 H26 N2'
_chemical_formula_weight         318.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-11-12T14:28:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.692(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5012(3)
_cell_length_b                   12.1365(3)
_cell_length_c                   12.7992(3)
_cell_measurement_reflns_used    14667
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.06
_cell_measurement_wavelength     0.71073
_cell_volume                     1894.45(8)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'Omega + Phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14667
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.5677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                2961
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917279c.txt
_cod_data_source_block           lmo247
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7105316
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C5 C 0.7844(2) 0.46247(19) 0.44707(17) 0.0553(6) Uani 1 1 d . . .
C6 C 0.70637(19) 0.4037(2) 0.37443(18) 0.0587(6) Uani 1 1 d . . .
H6 H 0.6571 0.3588 0.3994 0.07 Uiso 1 1 calc R . .
C8 C 0.7952(3) 0.4549(3) 0.5641(2) 0.0776(8) Uani 1 1 d . . .
H8 H 0.8581 0.4869 0.6053 0.093 Uiso 1 1 calc R . .
C9 C 0.7317(3) 0.4113(3) 0.6161(3) 0.1025(11) Uani 1 1 d . . .
H9A H 0.6673 0.3778 0.5801 0.123 Uiso 1 1 calc R . .
H9B H 0.7493 0.4128 0.6906 0.123 Uiso 1 1 calc R . .
C1 C 0.77176(17) 0.4767(2) 0.10774(16) 0.0505(5) Uani 1 1 d . . .
H1A H 0.829 0.5255 0.0951 0.061 Uiso 1 1 calc R . .
H1B H 0.7887 0.403 0.087 0.061 Uiso 1 1 calc R . .
C2 C 0.77243(16) 0.47705(17) 0.22532(15) 0.0449(5) Uani 1 1 d . . .
C3 C 0.84824(19) 0.5368(2) 0.29790(17) 0.0560(6) Uani 1 1 d . . .
H3 H 0.8962 0.5834 0.273 0.067 Uiso 1 1 calc R . .
C4 C 0.8547(2) 0.5291(2) 0.40676(18) 0.0611(6) Uani 1 1 d . . .
H4 H 0.9075 0.5697 0.4537 0.073 Uiso 1 1 calc R . .
C7 C 0.70070(18) 0.41084(19) 0.26551(17) 0.0542(5) Uani 1 1 d . . .
H7 H 0.6478 0.3705 0.2184 0.065 Uiso 1 1 calc R . .
C10 C 0.34089(17) 0.52449(18) 0.07136(15) 0.0481(5) Uani 1 1 d . . .
H10A H 0.3959 0.4798 0.1179 0.058 Uiso 1 1 calc R . .
H10B H 0.2712 0.5102 0.0903 0.058 Uiso 1 1 calc R . .
C11 C 0.36978(17) 0.64470(18) 0.09329(16) 0.0498(5) Uani 1 1 d . . .
H11A H 0.3334 0.6882 0.0322 0.06 Uiso 1 1 calc R . .
H11B H 0.3421 0.6685 0.1547 0.06 Uiso 1 1 calc R . .
C12 C 0.5131(2) 0.77129(17) 0.17058(16) 0.0527(5) Uani 1 1 d . . .
H12A H 0.4593 0.8256 0.1375 0.063 Uiso 1 1 calc R . .
H12B H 0.5843 0.7963 0.1619 0.063 Uiso 1 1 calc R . .
C13 C 0.51428(17) 0.76551(17) 0.28822(16) 0.0476(5) Uani 1 1 d . . .
C14 C 0.5735(2) 0.6854(2) 0.35189(18) 0.0654(7) Uani 1 1 d . . .
H14 H 0.6061 0.6293 0.3204 0.079 Uiso 1 1 calc R . .
C15 C 0.5853(2) 0.6867(2) 0.46143(19) 0.0716(7) Uani 1 1 d . . .
H15 H 0.6262 0.6319 0.5027 0.086 Uiso 1 1 calc R . .
C16 C 0.5369(2) 0.7689(2) 0.51119(18) 0.0610(6) Uani 1 1 d . . .
C17 C 0.4758(2) 0.8467(2) 0.4474(2) 0.0664(7) Uani 1 1 d . . .
H17 H 0.4416 0.9017 0.4787 0.08 Uiso 1 1 calc R . .
C18 C 0.46367(19) 0.84548(19) 0.33731(19) 0.0579(6) Uani 1 1 d . . .
H18 H 0.421 0.8991 0.2959 0.069 Uiso 1 1 calc R . .
C19 C 0.5526(3) 0.7748(3) 0.6289(2) 0.0870(9) Uani 1 1 d . . .
H19 H 0.5245 0.8378 0.6544 0.104 Uiso 1 1 calc R . .
C20 C 0.5980(4) 0.7081(4) 0.6999(3) 0.1247(15) Uani 1 1 d . . .
H20A H 0.6281 0.6432 0.6807 0.15 Uiso 1 1 calc R . .
H20B H 0.6015 0.7237 0.7717 0.15 Uiso 1 1 calc R . .
C21 C 0.65314(17) 0.63116(17) 0.04423(16) 0.0473(5) Uani 1 1 d . . .
H21A H 0.6902 0.6659 -0.0062 0.057 Uiso 1 1 calc R . .
H21B H 0.6871 0.6574 0.1154 0.057 Uiso 1 1 calc R . .
C22 C 0.53311(17) 0.66426(17) 0.01772(15) 0.0453(5) Uani 1 1 d . . .
H22A H 0.5258 0.7367 -0.0151 0.054 Uiso 1 1 calc R . .
H22B H 0.4919 0.6125 -0.0335 0.054 Uiso 1 1 calc R . .
N1 N 0.66697(12) 0.51133(14) 0.04005(12) 0.0417(4) Uani 1 1 d . . .
N2 N 0.48761(14) 0.66620(13) 0.11403(12) 0.0436(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'
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
_geom_angle_publ_flag
C4 C5 C6 117.6(2) . . ?
C4 C5 C8 119.5(2) . . ?
C6 C5 C8 122.8(2) . . ?
C7 C6 C5 121.1(2) . . ?
C9 C8 C5 129.4(3) . . ?
N1 C1 C2 113.52(16) . . ?
C3 C2 C7 117.42(19) . . ?
C3 C2 C1 121.9(2) . . ?
C7 C2 C1 120.58(19) . . ?
C2 C3 C4 121.5(2) . . ?
C5 C4 C3 121.2(2) . . ?
C6 C7 C2 121.1(2) . . ?
N1 C10 C11 115.22(17) 3_665 . ?
N2 C11 C10 113.29(17) . . ?
N2 C12 C13 114.00(17) . . ?
C14 C13 C18 117.9(2) . . ?
C14 C13 C12 120.77(19) . . ?
C18 C13 C12 121.2(2) . . ?
C13 C14 C15 121.2(2) . . ?
C14 C15 C16 121.0(2) . . ?
C17 C16 C15 117.6(2) . . ?
C17 C16 C19 120.5(2) . . ?
C15 C16 C19 121.9(3) . . ?
C16 C17 C18 121.6(2) . . ?
C17 C18 C13 120.7(2) . . ?
C20 C19 C16 130.1(4) . . ?
N1 C21 C22 111.89(16) . . ?
N2 C22 C21 111.30(16) . . ?
C1 N1 C21 111.11(16) . . ?
C1 N1 C10 110.42(15) . 3_665 ?
C21 N1 C10 110.15(15) . 3_665 ?
C11 N2 C12 110.24(17) . . ?
C11 N2 C22 113.95(15) . . ?
C12 N2 C22 110.27(16) . . ?
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
C5 C4 1.375(3) . ?
C5 C6 1.388(3) . ?
C5 C8 1.476(3) . ?
C6 C7 1.383(3) . ?
C8 C9 1.259(4) . ?
C1 N1 1.464(2) . ?
C1 C2 1.503(3) . ?
C2 C3 1.379(3) . ?
C2 C7 1.385(3) . ?
C3 C4 1.381(3) . ?
C10 N1 1.473(2) 3_665 ?
C10 C11 1.514(3) . ?
C11 N2 1.462(3) . ?
C12 N2 1.466(2) . ?
C12 C13 1.504(3) . ?
C13 C14 1.376(3) . ?
C13 C18 1.383(3) . ?
C14 C15 1.377(3) . ?
C15 C16 1.391(4) . ?
C16 C17 1.367(4) . ?
C16 C19 1.477(3) . ?
C17 C18 1.383(3) . ?
C19 C20 1.255(5) . ?
C21 N1 1.467(3) . ?
C21 C22 1.518(3) . ?
C22 N2 1.467(2) . ?
N1 C10 1.473(2) 3_665 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 68311541
