Thermal expansion along one-dimensional chains and two-dimensional sheets within co-crystals based on halogen or hydrogen bonds
Hutchins, Kristin M.; Unruh, Daniel K.; Carpenter, Dontrell D.; Groeneman, Ryan H.; CrystEngComm 20 (2018) 7232–; doi:10.1039/C8CE01090K

data_7231469
_publ_section_title
;
 Thermal expansion along one-dimensional chains and two-dimensional sheets
 within co-crystals based on halogen or hydrogen bonds
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              7232
_journal_paper_doi               10.1039/C8CE01090K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C18 H8 F4 I2 N2'
_chemical_formula_weight         582.06
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_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
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_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-05-08T15:00:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-06-18 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   11.0860(4)
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_cell_measurement_temperature    231(2)
_cell_measurement_theta_max      31.49
_cell_measurement_theta_min      3.68
_cell_volume                     910.70(6)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      231(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0300
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1
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_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9756
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.507
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    3.496
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_refine_diff_density_max         0.475
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0176P)^2^+0.3640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                1483
_reflns_number_total             1589
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01090k2.cif
_cod_data_source_block           diIBPA_230k
_cod_depositor_comments
'Adding full bibliography for 7231456--7231470.cif.'
_cod_database_code               7231469
_shelx_estimated_absorpt_t_min   0.322
_shelx_estimated_absorpt_t_max   0.8
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