#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:27:28 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242120.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_7242120
loop_
_publ_author_name
'González, Lucia'
'Graus, Sara'
'Gaspar, Blanca'
'Espasa, Sheila'
'Velázquez-Campoy, Adrián'
'Munarriz, Julen'
'Serrano, José Luis'
'Tejedor, Rosa M.'
'Uriel, Santiago'
_publ_section_title
;
 Interplay between non-covalent interactions in 1D supramolecular polymers
 based on 1,4-bis(iodoethynyl)benzene.
;
_journal_issue                   5
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3531
_journal_page_last               3542
_journal_paper_doi               10.1039/d0cp05917j
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C23 H34 Br I2 N'
_chemical_formula_weight         658.22
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Wed Mar 30 11:05:50 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_audit_update_record
;
2020-01-22 deposited with the CCDC.	2021-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.065(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.8843(4)
_cell_length_b                   14.5796(6)
_cell_length_c                   11.5600(4)
_cell_measurement_reflns_used    1826
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.5748
_cell_measurement_theta_min      2.9134
_cell_volume                     1318.73(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'SHELXTL Bruker'
_computing_publication_material  'SHELXTL Bruker'
_computing_structure_refinement  'SHELXTL Bruker'
_computing_structure_solution    'SHELXTL Bruker'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5627
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0298P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                2080
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cp05917j2.cif
_cod_data_source_block           xcalibur
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242120--7242123.cif.
;
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7242120
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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
I1 I 0.35521(5) 0.00915(3) 0.15925(4) 0.03110(16) Uani 1 1 d . . .
Br1 Br 0.0000 0.0000 0.0000 0.0448(3) Uani 1 2 d S . .
N1 N 1.1479(11) 0.2500 0.8693(7) 0.040(2) Uani 1 2 d S . .
C1 C 1.2208(11) 0.1664(5) 0.8203(8) 0.0411(19) Uani 1 1 d . . .
H1A H 1.202(8) 0.166(4) 0.742(6) 0.03(2) Uiso 1 1 d . . .
H1B H 1.341(8) 0.168(3) 0.842(6) 0.030(18) Uiso 1 1 d . . .
H1C H 1.175(9) 0.113(5) 0.857(7) 0.07(2) Uiso 1 1 d . . .
C2 C 1.1854(18) 0.2500 0.9954(10) 0.070(4) Uani 1 2 d S . .
H2A H 1.1376 0.1961 1.0263 0.105 Uiso 0.50 1 calc PR . .
H2B H 1.1366 0.3036 1.0264 0.105 Uiso 0.50 1 calc PR . .
H2C H 1.3070 0.2503 1.0168 0.105 Uiso 1 2 calc SR . .
C3 C 0.9540(14) 0.2500 0.8364(11) 0.048(3) Uani 1 2 d S . .
H3 H 0.922(7) 0.191(3) 0.887(6) 0.037(18) Uiso 1 1 d . . .
C4 C 0.8903(15) 0.2500 0.7031(11) 0.063(4) Uani 1 2 d S . .
H4A H 0.9336 0.1961 0.6672 0.075 Uiso 0.50 1 calc PR . .
H4B H 0.9336 0.3039 0.6672 0.075 Uiso 0.50 1 calc PR . .
C5 C 0.6894(17) 0.2500 0.6821(11) 0.060(3) Uani 1 2 d S . .
H5 H 0.642(11) 0.190(5) 0.743(8) 0.12(3) Uiso 1 1 d . . .
C6 C 0.6145(15) 0.2500 0.5535(10) 0.044(3) Uani 1 2 d S . .
H6 H 0.668(8) 0.194(4) 0.519(6) 0.035(18) Uiso 1 1 d . . .
C7 C 0.4196(17) 0.2500 0.5413(10) 0.048(3) Uani 1 2 d S . .
H7 H 0.385(8) 0.203(4) 0.586(6) 0.04(2) Uiso 1 1 d . . .
C8 C 0.3353(15) 0.2500 0.4171(10) 0.045(3) Uani 1 2 d S . .
H8 H 0.382(9) 0.198(4) 0.387(7) 0.06(2) Uiso 1 1 d . . .
C9 C 0.1380(14) 0.2500 0.4097(9) 0.039(2) Uani 1 2 d S . .
H9 H 0.104(7) 0.192(3) 0.459(5) 0.030(16) Uiso 1 1 d . . .
C10 C 0.0483(14) 0.2500 0.2880(10) 0.044(3) Uani 1 2 d S . .
H10 H 0.088(8) 0.193(4) 0.257(6) 0.040(19) Uiso 1 1 d . . .
C11 C -0.1441(15) 0.2500 0.2801(11) 0.048(3) Uani 1 2 d S . .
H11 H -0.175(7) 0.196(3) 0.328(5) 0.021(15) Uiso 1 1 d . . .
C12 C -0.2449(15) 0.2500 0.1556(12) 0.071(4) Uani 1 2 d S . .
H12A H -0.3654 0.2500 0.1613 0.107 Uiso 1 2 calc SR . .
H12B H -0.2158 0.1962 0.1143 0.107 Uiso 0.50 1 calc PR . .
H12C H -0.2158 0.3038 0.1143 0.107 Uiso 0.50 1 calc PR . .
C13 C 0.5687(8) 0.0124(4) 0.2741(6) 0.0334(16) Uani 1 1 d . . .
C14 C 0.6936(7) 0.0106(3) 0.3440(6) 0.0234(13) Uani 1 1 d . . .
C15 C 0.8502(7) 0.0056(3) 0.4234(6) 0.0261(14) Uani 1 1 d . . .
C16 C 0.8437(7) 0.0011(3) 0.5434(6) 0.0278(14) Uani 1 1 d . . .
H16 H 0.7387 0.0013 0.5723 0.033 Uiso 1 1 calc R . .
C17 C 0.9921(8) -0.0036(3) 0.6188(6) 0.0304(14) Uani 1 1 d . . .
H17 H 0.9872 -0.0054 0.6987 0.036 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C2 N1 C1 110.0(6) . 4_565 ?
C2 N1 C1 110.0(6) . . ?
C1 N1 C1 109.9(8) 4_565 . ?
C2 N1 C3 108.9(9) . . ?
C1 N1 C3 109.0(6) 4_565 . ?
C1 N1 C3 109.0(6) . . ?
N1 C3 C4 115.8(9) . . ?
C3 C4 C5 110.4(9) . . ?
C6 C5 C4 114.3(10) . . ?
C7 C6 C5 110.7(9) . . ?
C8 C7 C6 114.2(9) . . ?
C7 C8 C9 112.1(9) . . ?
C10 C9 C8 114.1(8) . . ?
C9 C10 C11 114.4(9) . . ?
C10 C11 C12 116.8(9) . . ?
C14 C13 I1 177.1(6) . . ?
C13 C14 C15 176.6(7) . . ?
C17 C15 C16 119.4(6) 3_756 . ?
C17 C15 C14 120.5(6) 3_756 . ?
C16 C15 C14 120.0(6) . . ?
C17 C16 C15 120.0(6) . . ?
C16 C17 C15 120.5(6) . 3_756 ?
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
I1 C13 2.012(6) . ?
N1 C2 1.450(13) . ?
N1 C1 1.489(8) 4_565 ?
N1 C1 1.489(8) . ?
N1 C3 1.529(14) . ?
C3 C4 1.561(16) . ?
C4 C5 1.573(16) . ?
C5 C6 1.531(16) . ?
C6 C7 1.526(16) . ?
C7 C8 1.506(16) . ?
C8 C9 1.548(14) . ?
C9 C10 1.494(15) . ?
C10 C11 1.509(15) . ?
C11 C12 1.557(17) . ?
C13 C14 1.195(8) . ?
C14 C15 1.447(8) . ?
C15 C17 1.391(8) 3_756 ?
C15 C16 1.396(9) . ?
C16 C17 1.372(8) . ?
C17 C15 1.391(8) 3_756 ?
