A New Method for Preparation and Crystal Structure of (Trifluoromethyl)iodine Dichloride
Rolf Minkwitz; Michael Berkei; Inorganic Chemistry 38 (1999) 5041–5044; doi:10.1021/ic990441n

data_4322347
_publ_section_title
;
 A New Method for Preparation and Crystal Structure of
 (Trifluoromethyl)iodine Dichloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5041
_journal_page_last               5044
_journal_paper_doi               10.1021/ic990441n
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C Cl2 F3 I'
_chemical_formula_weight         266.81
_chemical_name_common            'trifluoromethyl iodine dichloride '
_chemical_name_systematic
; 
 trifluoromethyl iodine dichloride 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c e'
_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                   6.9900(10)
_cell_length_b                   7.9850(10)
_cell_length_c                   21.1770(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1182.0(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       'Nonius Kappa CCD '
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3381
_diffrn_reflns_theta_max         34.33
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    6.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_description       'parallel epipet '
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.876
_refine_ls_goodness_of_fit_obs   1.177
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         1027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.876
_refine_ls_restrained_S_obs      1.177
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1151
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          793
_reflns_number_total             1027
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990441n.cif
_cod_data_source_block           CCl2F3I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0311P)^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^)+(0.0311P)^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 

2021-04-13
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               4322347