Crystal and Molecular Structures of Trifluoroacrylonitrile, F2CCF-CN, and Trifluorovinyl Isocyanide, F2CCF-NC, by Low-Temperature X-ray Crystallography and ab Initio Calculations
Jürgen Buschmann; Sven Kleinhenz; Dieter Lentz; Peter Luger; Krishnan V. Madappat; Dagmar Preugschat; Joseph S. Thrasher; Inorganic Chemistry 39 (2000) 2807–2812; doi:10.1021/ic000264m

data_4321083
_publ_section_title
;
 Crystal and Molecular Structures of Trifluoroacrylonitrile, F2CCF-CN, and
 Trifluorovinyl Isocyanide, F2CCF-NC, by Low-Temperature X-ray
 Crystallography and ab Initio Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2807
_journal_page_last               2812
_journal_paper_doi               10.1021/ic000264m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C3 F3 N'
_chemical_formula_weight         107.04
_chemical_name_systematic
; 
 trifluorovinylisocyanide 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   none
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.11(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.501(2)
_cell_length_b                   8.828(2)
_cell_length_c                   5.599(2)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    128(1)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      22.4
_cell_volume                     412.3(2)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'STOE software'
_computing_data_reduction        'in-house program'
_computing_molecular_graphics    'ORTEP and SCHAKAL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      128(1)
_diffrn_detector_area_resol_mean
;
 conventional scintillation counter for measuring the
 X-ray reflections individually.
;
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type
;
 SIEMENS four-circle single-crystal diffractometer with an
 open chi-circle of 100 deg and an integrated N2 gas-stream
 cooling device of in-house construction (ref: Dietrich, H.,
 and Dierks, H., Messtechnik (Braunschweig) 1970, 78, 184-
 186.).
;
_diffrn_measurement_method
;
 omega two-theta scan, the measurement scan was
 delta omega = 1.70 deg + 0.52 deg tan omega.
;
_diffrn_radiation_monochromator  'none, instead Nb filter'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2918
_diffrn_reflns_theta_full        37.45
_diffrn_reflns_theta_max         37.45
_diffrn_reflns_theta_min         3.36
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  '80 minutes'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
 cylinder of 0.3 mm diameter and 0.8 mm height.
;
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                1229
_reflns_number_total             2013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000264m_1.cif
_cod_data_source_block           trifluorovinylisocyanide
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+0.0091P] 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^)+(0.0910P)^2^+0.0091P] 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               4321083