#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:33:37 +0300 (Fri, 05 May 2023) $
#$Revision: 283502 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/65/7246527.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_7246527
loop_
_publ_author_name
'Dedeoglu, Burcu'
'Gürek, Ayşe Gül'
'Zorlu, Yunus'
'Ayhan, Mehmet Menaf'
_publ_section_title
;
 Engineering supramolecular helical assemblies via interplay
 between carbon(sp) tetrel and halogen bonding interactions.
;
_journal_issue                   16
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11493
_journal_page_last               11500
_journal_paper_doi               10.1039/d3cp00134b
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '	C10 H4 Br4 N2'
_chemical_formula_sum            'C10 H4 Br4 N2'
_chemical_formula_weight         471.79
_chemical_name_common            'organic compound'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2018-07-02 deposited with the CCDC.	2023-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.856(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.2037(7)
_cell_length_b                   6.6476(8)
_cell_length_c                   15.677(2)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.1227
_cell_measurement_theta_min      4.5212
_cell_volume                     643.14(13)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3469
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    12.487
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0242P)²+1.0714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                942
_reflns_number_total             1107
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cp00134b2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246526--7246528.cif.'
_cod_original_cell_volume        643.14(15)
_cod_database_code               7246527
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.09526(8) 0.67820(8) 0.29976(3) 0.05548(19) Uani d . . . 1 . .
Br Br2 0.49988(9) 0.96712(8) 0.33052(4) 0.0598(2) Uani d . . . 1 . .
C C3 0.4058(6) 0.6498(5) 0.4444(3) 0.0309(9) Uani d . . . 1 . .
C C4 0.5834(6) 0.5417(6) 0.4235(3) 0.0339(9) Uani d . . . 1 . .
H H4 0.6409 0.5676 0.3721 0.041 Uiso calc U . R 1 . .
C C5 0.6767(6) 0.3948(6) 0.4785(3) 0.0311(9) Uani d . . . 1 . .
C C8 0.8665(7) 0.2900(6) 0.4552(3) 0.0378(10) Uani d . . . 1 . .
C C10 0.2966(7) 0.8066(6) 0.3863(3) 0.0368(10) Uani d . . . 1 . .
H H10 0.2143 0.8959 0.4207 0.044 Uiso calc U . R 1 . .
N N2 1.0177(7) 0.2098(6) 0.4380(3) 0.0550(11) Uani d . . . 1 . .
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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 C3 C5 . 3_666 117.9(4) ?
C4 C3 C10 . . 122.6(4) ?
C5 C3 C10 3_666 . 119.5(3) ?
C3 C4 C5 . . 120.6(4) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C4 C5 C3 . 3_666 121.5(3) ?
C4 C5 C8 . . 118.7(4) ?
C3 C5 C8 3_666 . 119.9(4) ?
N2 C8 C5 . . 178.7(5) ?
C3 C10 Br2 . . 112.6(3) ?
C3 C10 Br1 . . 109.7(3) ?
Br2 C10 Br1 . . 109.2(2) ?
C3 C10 H10 . . 108.4 ?
Br2 C10 H10 . . 108.4 ?
Br1 C10 H10 . . 108.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C10 . 1.945(4) ?
Br2 C10 . 1.928(4) ?
C3 C4 . 1.382(5) ?
C3 C5 3_666 1.391(5) ?
C3 C10 . 1.499(5) ?
C4 C5 . 1.390(6) ?
C4 H4 . 0.93 ?
C5 C3 3_666 1.391(5) ?
C5 C8 . 1.446(5) ?
C8 N2 . 1.135(5) ?
C10 H10 . 0.98 ?
