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_7058932
_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            'C18 H10 Cl4 I2 N2'
_chemical_formula_weight         649.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-09-06T14:52:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-09-20 deposited with the CCDC.    2019-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                110.9256(12)
_cell_angle_beta                 92.4643(12)
_cell_angle_gamma                95.0316(12)
_cell_formula_units_Z            1
_cell_length_a                   4.08394(6)
_cell_length_b                   10.93443(15)
_cell_length_c                   12.37987(14)
_cell_measurement_reflns_used    11298
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      76.844
_cell_measurement_theta_min      3.821
_cell_volume                     512.735(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      290(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.84
_diffrn_measured_fraction_theta_max 0.753
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0152783
_diffrn_orient_matrix_UB_12      -0.0109926
_diffrn_orient_matrix_UB_13      -0.1277328
_diffrn_orient_matrix_UB_21      0.0302422
_diffrn_orient_matrix_UB_22      0.1513085
_diffrn_orient_matrix_UB_23      0.0392697
_diffrn_orient_matrix_UB_31      0.3783835
_diffrn_orient_matrix_UB_32      0.0042915
_diffrn_orient_matrix_UB_33      0.0024226
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 0.84
_diffrn_reflns_Laue_measured_fraction_max 0.753
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11096
_diffrn_reflns_point_group_measured_fraction_full 0.84
_diffrn_reflns_point_group_measured_fraction_max 0.753
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.679
_diffrn_reflns_theta_min         3.835
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    28.929
_exptl_absorpt_correction_T_max  0.449
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.57a (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 colourless'
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         1600
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      0.96
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^+0.1916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.077
_reflns_Friedel_coverage         0
_reflns_number_gt                1507
_reflns_number_total             1600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04833b2.cif
_cod_data_source_block           hut19_49_290
_cod_original_cell_volume        512.734(13)
_cod_database_code               7058932
_shelx_estimated_absorpt_t_min   0.129
_shelx_estimated_absorpt_t_max   0.337
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              48945