A New Preparation and Crystal Structure of Trifluoromethyl Iodine Difluoride CF3IF2
Rolf Minkwitz; Michael Berkei; Inorganic Chemistry 37 (1998) 5247–5250; doi:10.1021/ic980503u

data_4323084
_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       \w--2\q
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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