#------------------------------------------------------------------------------
#$Date: 2019-10-29 06:15:30 +0200 (Tue, 29 Oct 2019) $
#$Revision: 220351 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/89/7058930.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_7058930
loop_
_publ_author_name
'Juneja, Navkiran Kaur'
'Unruh, Daniel K.'
'Bosch, Eric'
'Groeneman , Ryan'
'Hutchins, Kristin M.'
_publ_section_title
;
 Effects of dynamic pedal motion and static disorder on thermal expansion
 within halogen bonded co-crystals
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/C9NJ04833B
_journal_year                    2019
_chemical_formula_moiety         'C12 H8 N2, C6 Cl4 I2'
_chemical_formula_sum            'C18 H8 Cl4 I2 N2'
_chemical_formula_weight         647.86
_chemical_name_common
'Cocrystal 1,2,4,5-tetrachlorobenzene and 1,2-bis(4-pyridyl)ethyne'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-09-24 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                111.4890(10)
_cell_angle_beta                 90.6370(10)
_cell_angle_gamma                97.4090(10)
_cell_formula_units_Z            1
_cell_length_a                   4.0413(2)
_cell_length_b                   11.1833(6)
_cell_length_c                   12.1828(7)
_cell_measurement_reflns_used    4869
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      3.13
_cell_volume                     507.03(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'XSeed (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6351
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.223
_diffrn_reflns_theta_min         1.800
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014(Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_description       cut
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0165P)²+0.1762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0345
_refine_ls_wR_factor_ref         0.0349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2191
_reflns_number_total             2267
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04833b2.cif
_cod_data_source_block           eb886250_a
_cod_database_code               7058930
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 0.28512(3) 0.29044(2) 0.70587(2) 0.02779(5) Uani 1 1 d . .
Cl1 Cl 0.59136(14) 0.25082(5) 0.44190(4) 0.03771(11) Uani 1 1 d . .
N1 N 0.1257(5) 0.54579(15) 0.85220(16) 0.0372(4) Uani 1 1 d . .
Cl2 Cl 0.78111(13) -0.00217(5) 0.26245(4) 0.03631(11) Uani 1 1 d . .
C2 C 0.1924(5) 0.75392(19) 1.00956(17) 0.0328(4) Uani 1 1 d . .
H2 H 0.265439 0.804882 1.088392 0.039 Uiso 1 1 calc R U
C3 C 0.2230(5) 0.62328(19) 0.96282(19) 0.0354(4) Uani 1 1 d . .
H3 H 0.318094 0.587214 1.012129 0.042 Uiso 1 1 calc R U
C4 C -0.0106(6) 0.59861(19) 0.78384(18) 0.0382(5) Uani 1 1 d . .
H4 H -0.081342 0.544845 0.705485 0.046 Uiso 1 1 calc R U
C5 C -0.0538(5) 0.72799(19) 0.82165(18) 0.0352(4) Uani 1 1 d . .
H5 H -0.151839 0.760869 0.770322 0.042 Uiso 1 1 calc R U
C6 C 0.0513(5) 0.80839(17) 0.93756(16) 0.0276(4) Uani 1 1 d . .
C7 C 0.0149(5) 0.94393(18) 0.98188(17) 0.0314(4) Uani 1 1 d . .
C8 C 0.4117(4) 0.11662(16) 0.58265(15) 0.0231(3) Uani 1 1 d . .
C9 C 0.5387(4) 0.11269(17) 0.47571(15) 0.0241(3) Uani 1 1 d . .
C10 C 0.6259(4) -0.00245(17) 0.39395(15) 0.0242(3) 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 0.0000 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'
Cl Cl 0.1484 0.1585 '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
C3 N1 C4 117.21(17) . .
C3 C2 C6 118.66(18) . .
N1 C3 C2 123.78(18) . .
N1 C4 C5 123.77(19) . .
C4 C5 C6 118.45(18) . .
C2 C6 C5 118.12(17) . .
C2 C6 C7 120.81(17) . .
C5 C6 C7 121.07(17) . .
C7 C7 C6 179.7(3) 2_577 .
C9 C8 C10 118.15(15) . 2_656
C9 C8 I1 120.75(13) . .
C10 C8 I1 121.10(13) 2_656 .
C8 C9 C10 120.93(16) . .
C8 C9 Cl1 120.26(13) . .
C10 C9 Cl1 118.80(13) . .
C8 C10 C9 120.92(16) 2_656 .
C8 C10 Cl2 120.00(13) 2_656 .
C9 C10 Cl2 119.08(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C8 2.1046(16) .
Cl1 C9 1.7275(18) .
N1 C3 1.329(3) .
N1 C4 1.334(3) .
Cl2 C10 1.7277(18) .
C2 C3 1.383(3) .
C2 C6 1.391(3) .
C4 C5 1.384(3) .
C5 C6 1.393(3) .
C6 C7 1.439(2) .
C7 C7 1.190(4) 2_577
C8 C9 1.393(2) .
C8 C10 1.397(2) 2_656
C9 C10 1.400(2) .
