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_4321084
_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_melting_point          165
_chemical_name_systematic
; 
 trifluoroacrylonitrile 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.595(4)
_cell_length_b                   8.748(1)
_cell_length_c                   5.421(1)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    113(1)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     397.4(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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(1)
_diffrn_detector_area_resol_mean
;
 conventional scintillation counter for measuring the
 X-ray reflections individually.
;
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type
;
 SIEMENS four-circle 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, delta omega = 1.10 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  0.016
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6419
_diffrn_reflns_theta_full        50.01
_diffrn_reflns_theta_max         50.01
_diffrn_reflns_theta_min         3.37
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  '80 minutes'
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.789
_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         0.628
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         4163
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.310
_refine_ls_restrained_S_obs      1.247
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0836P)^2^+0.0044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1840
_refine_ls_wR_factor_ref         0.1418
_reflns_number_gt                2722
_reflns_number_total             4169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000264m_2.cif
_cod_data_source_block           trifluoroacrylonitrile
_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^)+(0.0836P)^2^+0.0044P] 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^)+(0.0836P)^2^+0.0044P] 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               4321084