Effects of dynamic pedal motion and static disorder on thermal expansion within halogen bonded co-crystals
Juneja, Navkiran Kaur; Unruh, Daniel K.; Bosch, Eric; Groeneman , Ryan; Hutchins, Kristin M.; New Journal of Chemistry 43 (2019) 18433–18436; doi:10.1039/C9NJ04833B

data_7058934
_publ_section_title
;
 Effects of dynamic pedal motion and static disorder on thermal expansion
 within halogen bonded co-crystals
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18433
_journal_page_last               18436
_journal_paper_doi               10.1039/C9NJ04833B
_journal_volume                  43
_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                111.4960(10)
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_cell_angle_gamma                97.4800(10)
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_cell_length_b                   11.1825(7)
_cell_length_c                   12.1732(7)
_cell_measurement_reflns_used    5088
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      3.13
_cell_volume                     505.53(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)'
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_diffrn_ambient_temperature      230(2)
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_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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
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_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
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_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.287
_diffrn_reflns_theta_min         2.125
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014(Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       cut
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2271
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_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0148
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.1476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0335
_refine_ls_wR_factor_ref         0.0339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2201
_reflns_number_total             2271
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           eb887230_a
_cod_database_code               7058934
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              85907