Perfluorocyclopropene: Experimental and Theoretical Studies of Its Structure in Gaseous, Solution, and Crystalline Phases
Basil T. Abdo; Ian L. Alberts; Christopher J. Attfield; R. Eric Banks; Alexander J. Blake; Paul T. Brain; A. Peter Cox; Colin R. Pulham; David W. H. Rankin; Heather E. Robertson; Vincent Murtagh; Axel Heppeler; Carole Morrison; Journal of the American Chemical Society 118 (1996) 209–216; doi:10.1021/ja952620j

data_4117100
_publ_section_title
;
 Perfluorocyclopropene: Experimental and Theoretical Studies of Its
 Structure in Gaseous, Solution, and Crystalline Phases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              209
_journal_page_last               216
_journal_paper_doi               10.1021/ja952620j
_journal_volume                  118
_journal_year                    1996
_chemical_formula_moiety         'C3 F4'
_chemical_formula_sum            'C3 F4'
_chemical_formula_weight         112.03
_chemical_melting_point          196
_chemical_name_common            1,1,2,3-Tetrafluoro-cyclopropene
_chemical_name_systematic
; 
 1,1,2,3-Fluoro-cyclopropene 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   n
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.282(6)
_cell_length_b                   5.140(3)
_cell_length_c                   8.268(5)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    156.0(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     352.0(4)
_computing_cell_refinement       'STOE DIF4 (Stoe+Cie, 1990a)'
_computing_data_collection       'STOE DIF4 (Stoe+Cie, 1990a)'
_computing_data_reduction        'STOE REDU4 (STOE+Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      156.0(2)
_diffrn_measurement_device       'STOE STADI4, four-circle diffractometer'
_diffrn_measurement_method       omega-2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            490
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.67
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       1.36(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.126
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0365P)^2^+0.1697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0771
_refine_ls_wR_factor_obs         0.0700
_reflns_number_observed          256
_reflns_number_total             287
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja952620j.cif
_cod_data_source_block           fcyclo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0365P)^2^+0.1697P] 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^)+( 0.0365P)^2^+0.1697P] 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               4117100