#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:32:23 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179333 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/30/4323084.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_4323084
loop_
_publ_author_name
'Rolf Minkwitz'
'Michael Berkei'
_publ_section_title
;
 A New Preparation and Crystal Structure of Trifluoromethyl Iodine
 Difluoride CF3IF2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5247
_journal_page_last               5250
_journal_paper_doi               10.1021/ic980503u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C F5 I'
_chemical_formula_weight         233.91
_chemical_name_systematic
; 
 trifluoromethyl iodinedifluoride
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.5090(10)
_cell_length_b                   8.5090(10)
_cell_length_c                   12.324(2)
_cell_measurement_temperature    173(2)
_cell_volume                     892.3(2)
_computing_cell_refinement       'DENZO, SCALEPACK'
_computing_data_collection       KappaCCD
_computing_data_reduction        'DENZO, SCALEPACK'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material
;
SHELXL-93 (Sheldrick, 1993), Parst (Nardelli 1983), Platon (Spek 1982),
Missym (Le Page 1987)
;
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'KappaCCD NONIUS'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4183
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    7.172
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.482
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(6)
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.928
_refine_ls_goodness_of_fit_obs   0.962
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_restrained_S_obs      0.962
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_obs          0.0239
_refine_ls_shift/esd_max         0.010
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0180P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0426
_refine_ls_wR_factor_obs         0.0412
_reflns_number_observed          596
_reflns_number_total             678
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980503u.cif
_cod_data_source_block           324
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323084
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'
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 0.0264(2) 0.0269(2) 0.0204(2) 0.0035(3) 0.000 0.000
F1 0.049(2) 0.043(2) 0.0204(12) 0.0043(11) -0.0051(13) 0.0032(12)
F2 0.036(4) 0.123(9) 0.120(8) -0.075(7) 0.006(7) -0.030(7)
F3 0.045(4) 0.109(9) 0.060(5) 0.045(5) 0.022(5) 0.007(5)
F4 0.033(3) 0.044(4) 0.097(7) 0.025(4) -0.005(5) 0.005(3)
C1 0.028(3) 0.036(3) 0.048(4) -0.012(7) 0.000 0.000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
I1 I 0.89999(4) -0.2500 0.1250 0.02459(13) Uani 1 d S .
F1 F 0.8705(4) -0.1943(3) -0.0298(2) 0.0373(7) Uani 1 d . .
F2 F 0.6003(12) -0.3553(15) 0.0487(10) 0.093(3) Uani 0.50 d P .
F3 F 0.5910(14) -0.3027(14) 0.2156(8) 0.071(3) Uani 0.50 d P .
F4 F 0.5880(9) -0.1214(9) 0.0996(10) 0.058(2) Uani 0.50 d P .
C1 C 0.6445(7) -0.2500 0.1250 0.038(2) Uani 1 d S .
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'
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
_geom_angle_publ_flag
F1 I1 F1 165.4(2) . 14_444 ?
F1 I1 C1 82.71(9) . . ?
F1 I1 C1 82.71(9) 14_444 . ?
F4 F2 C1 56.0(4) 14_444 . ?
F4 F2 F3 106.1(8) 14_444 14_444 ?
C1 F2 F3 56.7(5) . 14_444 ?
F4 F3 C1 63.3(6) 14_444 . ?
F4 F3 F2 121.3(10) 14_444 14_444 ?
C1 F3 F2 61.4(6) . 14_444 ?
F3 F4 C1 68.5(7) 14_444 . ?
F3 F4 F2 131.9(9) 14_444 14_444 ?
C1 F4 F2 65.2(6) . 14_444 ?
F4 C1 F4 134.2(9) 14_444 . ?
F4 C1 F3 48.2(5) 14_444 . ?
F4 C1 F3 113.0(6) . . ?
F4 C1 F3 113.0(6) 14_444 14_444 ?
F4 C1 F3 48.2(5) . 14_444 ?
F3 C1 F3 138.6(12) . 14_444 ?
F4 C1 F2 107.6(7) 14_444 14_444 ?
F4 C1 F2 58.7(6) . 14_444 ?
F3 C1 F2 61.9(6) . 14_444 ?
F3 C1 F2 105.9(6) 14_444 14_444 ?
F4 C1 F2 58.7(6) 14_444 . ?
F4 C1 F2 107.6(7) . . ?
F3 C1 F2 105.9(6) . . ?
F3 C1 F2 61.9(6) 14_444 . ?
F2 C1 F2 147.7(10) 14_444 . ?
F4 C1 I1 112.9(5) 14_444 . ?
F4 C1 I1 112.9(5) . . ?
F3 C1 I1 110.7(6) . . ?
F3 C1 I1 110.7(6) 14_444 . ?
F2 C1 I1 106.2(5) 14_444 . ?
F2 C1 I1 106.2(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 F1 1.982(2) . ?
I1 F1 1.982(2) 14_444 ?
I1 C1 2.174(6) . ?
F2 F4 1.273(13) 14_444 ?
F2 C1 1.352(8) . ?
F2 F3 1.359(14) 14_444 ?
F3 F4 1.031(10) 14_444 ?
F3 C1 1.286(8) . ?
F3 F2 1.359(14) 14_444 ?
F4 F3 1.031(10) 14_444 ?
F4 C1 1.235(7) . ?
F4 F2 1.273(13) 14_444 ?
C1 F4 1.235(7) 14_444 ?
C1 F3 1.286(8) 14_444 ?
C1 F2 1.352(8) 14_444 ?
