#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/23/4022313.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4022313
loop_
_publ_author_name
'Michael H. Howard'
'Victor Alexander'
'William J. Marshall'
'D. Christopher Roe'
'Ya-Jun Zheng'
_publ_section_title
;
 Reaction of 2,2-Bis(trifluoromethyl)-1,1-dicyanoethylene with
 6,6-Dimethylfulvene: Cycloadditions and a Rearrangement
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              120
_journal_page_last               129
_journal_paper_doi               10.1021/jo0265333
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C14 H10 F6 N2 '
_chemical_formula_sum            'C14 H10 F6 N2'
_chemical_formula_weight         320.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             19102-03-06
_audit_creation_method           'by teXsan v1.8 and Calabrese Z-files'
_cell_angle_alpha                99.86(2)
_cell_angle_beta                 109.11(2)
_cell_angle_gamma                85.38(2)
_cell_formula_units_Z            2
_cell_length_a                   9.357(3)
_cell_length_b                   12.235(4)
_cell_length_c                   6.691(2)
_cell_measurement_temperature    221.
_cell_volume                     712.9(4)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.100
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.350
_refine_ls_goodness_of_fit_obs   1.85
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3127
_refine_ls_R_factor_obs          6.80
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         6.60
_cod_data_source_file            jo0265333-2_s1_2.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_formula_sum        'C14 H10 F6 N2 '
_cod_database_code               4022313
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
F(11) 0.2091 0.4332 0.0138 0.080 1.000 Uani c
F(12) 0.0172 0.3820 0.0766 0.070 1.000 Uani c
F(13) 0.0869 0.2915 -0.1830 0.058 1.000 Uani c
F(21) 0.3833 0.4207 0.4005 0.079 1.000 Uani c
F(22) 0.3965 0.2724 0.5346 0.061 1.000 Uani c
F(23) 0.1937 0.3725 0.4750 0.067 1.000 Uani c
N(21) -0.1069 0.1225 -0.1036 0.057 1.000 Uani c
N(22) 0.1692 0.0991 0.5180 0.052 1.000 Uani c
C(1) 0.2435 0.2695 0.1683 0.030 1.000 Uani c
C(2) 0.1679 0.1552 0.1588 0.027 1.000 Uani c
C(3) 0.2944 0.0925 0.0661 0.034 1.000 Uani c
C(4) 0.4198 0.0356 0.2194 0.040 1.000 Uani c
C(5) 0.5442 0.0954 0.2943 0.044 1.000 Uani c
C(6) 0.5253 0.1976 0.2035 0.037 1.000 Uani c
C(7) 0.3625 0.2041 0.0676 0.031 1.000 Uani c
C(11) 0.1393 0.3449 0.0197 0.047 1.000 Uani c
C(12) 0.3055 0.3340 0.3949 0.049 1.000 Uani c
C(21) 0.0126 0.1388 0.0100 0.036 1.000 Uani c
C(22) 0.1699 0.1254 0.3634 0.035 1.000 Uani c
C(61) 0.6327 0.2709 0.2287 0.045 1.000 Uani c
C(62) 0.6029 0.3675 0.1126 0.059 1.000 Uani c
C(63) 0.7913 0.2611 0.3773 0.071 1.000 Uani c
H(3) 0.2564 0.0492 -0.0720 0.030 1.000 Uiso c
H(4) 0.4040 -0.0334 0.2559 0.031 1.000 Uiso c
H(5) 0.6336 0.0722 0.3952 0.039 1.000 Uiso c
H(7) 0.3497 0.2203 -0.0704 0.028 1.000 Uiso c
H(62) 0.6298 0.3507 -0.0146 0.050 1.000 Uiso c
H(62') 0.6612 0.4288 0.2010 0.050 1.000 Uiso c
H(62") 0.4993 0.3888 0.0780 0.050 1.000 Uiso c
H(63) 0.8040 0.3025 0.5134 0.064 1.000 Uiso c
H(63') 0.8662 0.2819 0.3241 0.064 1.000 Uiso c
H(63") 0.8173 0.1852 0.4037 0.064 1.000 Uiso c
loop_
_audit_author_name
_audit_author_address
'Marshall, William J.'
;  E.I. DuPont de Nemours & Co.
   c/o Will Marshall E228/326
   P.O. Box 80228
   Wilmington, DE 19880-0228
   USA
;
loop_
_audit_contact_author_name
_audit_contact_author_address
_audit_contact_author_email
_audit_contact_author_fax
_audit_contact_author_phone
'Marshall, William J.'
;  E.I. DuPont de Nemours & Co.
   c/o Will Marshall E228/326
   P.O. Box 80228
   Wilmington, DE 19880-0228
   USA
   Will.Marshall@usa.dupont.com
;
Will.Marshall@usa.dupont.com 1(302)695-1351 1(302)695-2128
