#------------------------------------------------------------------------------
#$Date: 2018-11-29 01:08:29 +0200 (Thu, 29 Nov 2018) $
#$Revision: 212233 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/26/7122660.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7122660
loop_
_publ_author_name
'Bujak, Maciej'
'Stammler, Georg'
'Blomeyer, Sebastian'
'Mitzel, Norbert Werner'
_publ_section_title
;
 The Nature of Interactions of Benzene with CF3I and CF3CH2I
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC08980A
_journal_year                    2018
_chemical_formula_moiety         '(C F3 I)2, C6 H6'
_chemical_formula_sum            'C8 H6 F6 I2'
_chemical_formula_weight         469.93
_chemical_name_systematic
; 
 Bis(trifluoroiodomethane) benzene
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 110.146(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7050(5)
_cell_length_b                   8.7152(4)
_cell_length_c                   9.7655(6)
_cell_measurement_reflns_used    4171
_cell_measurement_temperature    140.0(1)
_cell_measurement_theta_max      31.1
_cell_measurement_theta_min      2.2
_cell_volume                     695.54(7)
_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      140.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ω-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  0.0780
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5814
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    4.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.007
_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    2.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.044(3)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    hetero
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         729
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0350P)\^2\^+2.3107P] where
 P=(Fo\^2\^+2Fc\^2\^)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                696
_reflns_number_total             729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc08980a1.cif
_cod_data_source_block           CF3I2C6H6_140K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/m'
_cod_database_code               7122660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32360(6) 0.0000 0.27448(6) 0.0646(4) Uani 1 2 d S A .
C1 C 0.1588(9) 0.0000 0.3887(9) 0.066(2) Uani 1 2 d SD . .
F11 F 0.2253(13) 0.0000 0.5281(10) 0.102(3) Uani 0.655(13) 2 d SPDU A 1
F21 F 0.0576(9) 0.1197(9) 0.3533(9) 0.111(3) Uani 0.655(13) 1 d PDU A 1
F12 F 0.012(2) 0.0000 0.308(3) 0.112(6) Uani 0.345(13) 2 d SPDU A 2
F22 F 0.1885(19) 0.1180(16) 0.4756(15) 0.115(5) Uani 0.345(13) 1 d PDU A 2
C2 C 0.6245(8) 0.0789(8) 0.1023(6) 0.0659(15) Uani 1 1 d D . .
H2 H 0.714(7) 0.125(8) 0.170(7) 0.079 Uiso 1 1 d D . .
C3 C 0.5000 0.1589(10) 0.0000 0.0640(19) Uani 1 2 d SD . .
H3 H 0.5000 0.265(7) 0.0000 0.077 Uiso 1 2 d SD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.0621(5) 0.0736(5) 0.0689(5) 0.000 0.0361(3) 0.000
C1 0.045(4) 0.094(6) 0.060(5) 0.000 0.018(4) 0.000
F11 0.086(5) 0.161(8) 0.071(5) 0.000 0.040(4) 0.000
F21 0.097(5) 0.123(6) 0.135(6) 0.021(4) 0.069(4) 0.046(4)
F12 0.088(9) 0.136(11) 0.123(10) 0.000 0.049(8) 0.000
F22 0.122(8) 0.125(8) 0.118(8) -0.035(7) 0.069(6) 0.004(7)
C2 0.067(3) 0.073(3) 0.051(3) -0.005(3) 0.013(3) -0.006(3)
C3 0.069(5) 0.061(4) 0.061(4) 0.000 0.022(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
F12 C1 F22 110.0(9) . .
F12 C1 F22 110.0(9) . 6
F22 C1 F22 104.4(13) . 6
F11 C1 F21 107.0(6) . 6
F11 C1 F21 107.0(6) . .
F21 C1 F21 103.1(8) 6 .
F12 C1 I1 113.9(12) . .
F11 C1 I1 115.0(7) . .
F22 C1 I1 109.1(8) . .
F22 C1 I1 109.1(8) 6 .
F21 C1 I1 112.0(5) 6 .
F21 C1 I1 112.0(5) . .
C2 C2 C3 120.3(4) 6 .
C2 C2 H2 116(4) 6 .
C3 C2 H2 124(5) . .
C2 C3 C2 119.4(8) 2_655 .
C2 C3 H3 120.3(4) 2_655 .
C2 C3 H3 120.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C1 2.099(9) .
C1 F12 1.247(18) .
C1 F11 1.283(11) .
C1 F22 1.302(14) .
C1 F22 1.302(14) 6
C1 F21 1.332(8) 6
C1 F21 1.332(8) .
C2 C2 1.375(13) 6
C2 C3 1.383(8) .
C2 H2 0.92(6) .
C3 C2 1.383(8) 2_655
C3 H3 0.92(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C2 C3 C2 0.0 6 2_655
