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_7058923
_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_sum            'C16 H8 Cl4 I2 N4'
_chemical_formula_weight         651.86
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_audit_creation_date             2019-09-05T11:56:13-00:00
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_audit_update_record
;
2019-09-20 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
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_cell_measurement_temperature    290(2)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
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_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_33      -0.0018571
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.96
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_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    29.398
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_exptl_absorpt_correction_T_min  0.068
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_description       block
_exptl_crystal_F_000             306
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_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.054
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_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_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+1.4244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0962
_reflns_Friedel_coverage         0
_reflns_number_gt                1759
_reflns_number_total             1883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04833b2.cif
_cod_data_source_block           hut19_48_290
_cod_database_code               7058923
_shelx_estimated_absorpt_t_min   0.102
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