The Nature of Interactions of Benzene with CF3I and CF3CH2I
Bujak, Maciej; Stammler, Georg; Blomeyer, Sebastian; Mitzel, Norbert Werner; Chemical Communications  (2018) –; doi:10.1039/C8CC08980A

data_7122659
_publ_section_title
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 The Nature of Interactions of Benzene with CF3I and CF3CH2I
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08980A
_journal_year                    2018
_chemical_formula_moiety         'C2 H2 F3 I'
_chemical_formula_sum            'C2 H2 F3 I'
_chemical_formula_weight         209.94
_chemical_name_systematic
; 
 1,1,1-Trifluoro-2-iodoethane 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-15 deposited with the CCDC.
2018-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   20.2203(3)
_cell_length_b                   20.2203(3)
_cell_length_c                   4.7384(2)
_cell_measurement_reflns_used    15363
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.9
_cell_measurement_theta_min      2.0
_cell_volume                     1937.34(9)
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_molecular_graphics    'Mercury (C. F. Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_structure_refinement  'SHELXL-97 (G. M. Sheldrick, 2008, 2015)'
_computing_structure_solution    'SHELXS-97 (G. M. Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       \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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            14784
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    6.532
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.15e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.00146(11)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^\l\^3\^/sin(2\q)]\^-1/4
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         949
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.408
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 calc w=1/[\s\^2\^(Fo\^2\^)+(0.0122P)\^2\^+16.2087P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                949
_reflns_number_total             949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc08980a1.cif
_cod_data_source_block           CF3CH2I_100K
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1937.35(10)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7122659