#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/75/7117575.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_7117575
loop_
_publ_author_name
'Martí-Rujas, Javier'
'Bonafede, Simone'
'Tushi, Dorearta'
'Cametti, Massimo'
_publ_section_title
;
 Multiple single-crystal-to-single-crystal guest exchange in a dynamic 1D
 coordination polymer.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12357
_journal_page_last               12360
_journal_paper_doi               10.1039/c5cc02372f
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C30 H28 N4'
_chemical_formula_weight         444.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-05-28 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                92.646(4)
_cell_angle_beta                 98.583(4)
_cell_angle_gamma                112.049(3)
_cell_formula_units_Z            1
_cell_length_a                   5.5990(4)
_cell_length_b                   7.1074(5)
_cell_length_c                   16.1003(11)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      131.686
_cell_measurement_theta_min      13.526
_cell_volume                     583.53(7)
_computing_cell_refinement       'Bruker APEX2 Software Suite'
_computing_data_collection       'Bruker APEX2 Software Suite'
_computing_data_reduction        'Bruker APEX2 Software Suite'
_computing_molecular_graphics    'Bruker APEX2 Software Suite'
_computing_publication_material  'Bruker APEX2 Software Suite'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Microfocus source incoatec'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6525
_diffrn_reflns_theta_full        66.17
_diffrn_reflns_theta_max         66.17
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0394
_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)+(0.0700P)²+0.1458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                1805
_reflns_number_total             1997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02372f2.cif
_cod_data_source_block           jm13_100k_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117575
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
N1 N 0.1297(2) -0.20748(17) 0.88297(7) 0.0214(3) Uani 1 1 d .
N2 N 0.3904(2) 0.72218(17) 0.53701(7) 0.0192(3) Uani 1 1 d .
C1 C 0.6445(3) 0.8438(2) 0.54402(9) 0.0191(3) Uani 1 1 d .
H1 H 0.6890 0.9570 0.5119 0.023 Uiso 1 1 calc R
C2 C 0.8444(3) 0.8135(2) 0.59530(9) 0.0185(3) Uani 1 1 d .
H2 H 1.0217 0.9034 0.5982 0.022 Uiso 1 1 calc R
C3 C 0.7811(3) 0.64890(19) 0.64250(8) 0.0168(3) Uani 1 1 d .
H3 H 0.9151 0.6246 0.6783 0.020 Uiso 1 1 calc R
C4 C 0.5195(3) 0.51946(19) 0.63704(8) 0.0157(3) Uani 1 1 d .
C5 C 0.4485(3) 0.33986(19) 0.68555(8) 0.0158(3) Uani 1 1 d .
C6 C 0.5783(3) 0.20671(19) 0.68151(8) 0.0170(3) Uani 1 1 d .
H4 H 0.7030 0.2276 0.6452 0.020 Uiso 1 1 calc R
C7 C 0.5265(3) 0.04398(19) 0.73009(9) 0.0175(3) Uani 1 1 d .
H12 H 0.6164 -0.0452 0.7267 0.021 Uiso 1 1 calc R
C8 C 0.3443(3) 0.01028(19) 0.78357(8) 0.0174(3) Uani 1 1 d .
C9 C 0.3004(3) -0.1603(2) 0.83581(9) 0.0194(3) Uani 1 1 d .
H13 H 0.4052 -0.2386 0.8340 0.023 Uiso 1 1 calc R
C10 C 0.1104(3) -0.3779(2) 0.93281(9) 0.0220(4) Uani 1 1 d .
H5 H 0.2207 -0.4486 0.9140 0.026 Uiso 1 1 calc R
C11 C -0.1737(3) -0.5284(2) 0.91905(10) 0.0301(4) Uani 1 1 d .
H14 H -0.2315 -0.5853 0.8588 0.036 Uiso 1 1 calc R
H6 H -0.2854 -0.4555 0.9325 0.036 Uiso 1 1 calc R
C12 C 0.2093(3) -0.2967(2) 1.02584(9) 0.0295(4) Uani 1 1 d .
H8 H 0.1121 -0.2149 1.0432 0.035 Uiso 1 1 calc R
H7 H 0.3971 -0.2062 1.0343 0.035 Uiso 1 1 calc R
C13 C 0.3318(3) 0.56380(19) 0.58299(8) 0.0161(3) Uani 1 1 d .
H9 H 0.1527 0.4766 0.5787 0.019 Uiso 1 1 calc R
C14 C 0.2605(3) 0.3023(2) 0.73784(9) 0.0175(3) Uani 1 1 d .
H11 H 0.1665 0.3888 0.7399 0.021 Uiso 1 1 calc R
C15 C 0.2097(3) 0.1412(2) 0.78659(9) 0.0183(3) Uani 1 1 d .
H10 H 0.0832 0.1191 0.8223 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 0.0181 0.0091 '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 0.0311 0.0180 '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
C9 N1 C10 117.40(12) . .
C13 N2 C1 117.25(12) . .
N2 C1 C2 123.59(12) . .
N2 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.57(12) . .
C1 C2 H2 120.7 . .
C3 C2 H2 120.7 . .
C2 C3 C4 119.52(12) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C3 C4 C13 117.35(12) . .
C3 C4 C5 120.29(12) . .
C13 C4 C5 122.34(12) . .
C6 C5 C14 118.49(12) . .
C6 C5 C4 119.36(12) . .
C14 C5 C4 122.11(12) . .
C7 C6 C5 120.57(13) . .
C7 C6 H4 119.7 . .
C5 C6 H4 119.7 . .
C6 C7 C8 120.72(13) . .
C6 C7 H12 119.6 . .
C8 C7 H12 119.6 . .
C7 C8 C15 118.89(13) . .
C7 C8 C9 119.05(13) . .
C15 C8 C9 122.05(13) . .
N1 C9 C8 123.05(13) . .
N1 C9 H13 118.5 . .
C8 C9 H13 118.5 . .
N1 C10 C12 109.37(11) . .
N1 C10 C11 109.34(12) . .
C12 C10 C11 110.43(13) . .
N1 C10 H5 109.2 . .
C12 C10 H5 109.2 . .
C11 C10 H5 109.2 . .
C10 C11 C12 111.74(13) . 2_547
C10 C11 H14 109.3 . .
C12 C11 H14 109.3 2_547 .
C10 C11 H6 109.3 . .
C12 C11 H6 109.3 2_547 .
H14 C11 H6 107.9 . .
C10 C12 C11 111.06(12) . 2_547
C10 C12 H8 109.4 . .
C11 C12 H8 109.4 2_547 .
C10 C12 H7 109.4 . .
C11 C12 H7 109.4 2_547 .
H8 C12 H7 108.0 . .
N2 C13 C4 123.71(12) . .
N2 C13 H9 118.1 . .
C4 C13 H9 118.1 . .
C15 C14 C5 121.00(12) . .
C15 C14 H11 119.5 . .
C5 C14 H11 119.5 . .
C14 C15 C8 120.28(13) . .
C14 C15 H10 119.9 . .
C8 C15 H10 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C9 1.2658(19) .
N1 C10 1.4628(17) .
N2 C13 1.3398(16) .
N2 C1 1.3433(18) .
C1 C2 1.380(2) .
C1 H1 0.9500 .
C2 C3 1.3864(18) .
C2 H2 0.9500 .
C3 C4 1.3935(19) .
C3 H3 0.9500 .
C4 C13 1.4011(19) .
C4 C5 1.4836(17) .
C5 C6 1.3974(19) .
C5 C14 1.401(2) .
C6 C7 1.3903(18) .
C6 H4 0.9500 .
C7 C8 1.392(2) .
C7 H12 0.9500 .
C8 C15 1.403(2) .
C8 C9 1.4733(18) .
C9 H13 0.9500 .
C10 C12 1.522(2) .
C10 C11 1.523(2) .
C10 H5 1.0000 .
C11 C12 1.5298(19) 2_547
C11 H14 0.9900 .
C11 H6 0.9900 .
C12 C11 1.5297(19) 2_547
C12 H8 0.9900 .
C12 H7 0.9900 .
C13 H9 0.9500 .
C14 C15 1.3831(18) .
C14 H11 0.9500 .
C15 H10 0.9500 .
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
_geom_torsion_site_symmetry_4
C13 N2 C1 C2 0.17(19) .
N2 C1 C2 C3 -0.1(2) .
C1 C2 C3 C4 -0.02(19) .
C2 C3 C4 C13 0.09(19) .
C2 C3 C4 C5 178.59(11) .
C3 C4 C5 C6 -49.58(18) .
C13 C4 C5 C6 128.86(14) .
C3 C4 C5 C14 128.28(14) .
C13 C4 C5 C14 -53.29(18) .
C14 C5 C6 C7 -1.68(19) .
C4 C5 C6 C7 176.26(11) .
C5 C6 C7 C8 0.1(2) .
C6 C7 C8 C15 1.14(19) .
C6 C7 C8 C9 -178.28(11) .
C10 N1 C9 C8 -178.80(11) .
C7 C8 C9 N1 -176.50(12) .
C15 C8 C9 N1 4.1(2) .
C9 N1 C10 C12 109.99(15) .
C9 N1 C10 C11 -128.98(14) .
N1 C10 C11 C12 -176.24(12) 2_547
C12 C10 C11 C12 -55.8(2) 2_547
N1 C10 C12 C11 175.83(12) 2_547
C11 C10 C12 C11 55.5(2) 2_547
C1 N2 C13 C4 -0.10(19) .
C3 C4 C13 N2 0.0(2) .
C5 C4 C13 N2 -178.51(11) .
C6 C5 C14 C15 2.05(19) .
C4 C5 C14 C15 -175.82(11) .
C5 C14 C15 C8 -0.8(2) .
C7 C8 C15 C14 -0.78(19) .
C9 C8 C15 C14 178.62(11) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 122202492
