#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/23/4022312.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_4022312
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         320.25
_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                90.118(6)
_cell_angle_beta                 99.075(5)
_cell_angle_gamma                94.220(3)
_cell_formula_units_Z            4
_cell_length_a                   12.442(1)
_cell_length_b                   12.661(1)
_cell_length_c                   8.621(6)
_cell_measurement_temperature    223.2
_cell_volume                     1337.3(6)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       'cut block'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2974
_refine_ls_R_factor_obs          4.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      biweight
_refine_ls_wR_factor_obs         4.40
_cod_data_source_file            jo0265333-2_s1_1.cif
_cod_data_source_block           A_TEXRAY.INF_file_is_not_p
_cod_original_formula_sum        'C14 H10 F6 N2 '
_cod_database_code               4022312
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) 0.6180 -0.0575 0.8940 0.043 1.000 Uani c
F(12) 0.5000 0.0319 0.7556 0.051 1.000 Uani c
F(13) 0.6020 0.1030 0.9581 0.049 1.000 Uani c
F(14) 0.6073 0.2427 0.7382 0.053 1.000 Uani c
F(15) 0.7165 0.2282 0.5734 0.042 1.000 Uani c
F(16) 0.5587 0.1468 0.5296 0.052 1.000 Uani c
F(21') 0.4972 0.4645 0.2596 0.055 1.000 Uani c
F(22') 0.5995 0.4088 0.4620 0.053 1.000 Uani c
F(23') 0.6153 0.5711 0.3976 0.044 1.000 Uani c
F(24') 0.6052 0.2688 0.2441 0.052 1.000 Uani c
F(25') 0.5565 0.3558 0.0344 0.055 1.000 Uani c
F(26') 0.7145 0.2975 0.0799 0.045 1.000 Uani c
N(11') 0.8389 0.5181 0.6148 0.062 1.000 Uani c
N(12') 0.9018 0.2725 0.3417 0.052 1.000 Uani c
N(21) 0.8411 0.0269 1.1107 0.053 1.000 Uani c
N(22) 0.9033 0.2839 0.8364 0.046 1.000 Uani c
C(1) 0.6849 0.0750 0.7295 0.028 1.000 Uani c
C(1') 0.8040 0.4488 0.3243 0.030 1.000 Uani c
C(2) 0.8071 0.0926 0.8209 0.029 1.000 Uani c
C(2') 0.6818 0.4472 0.2335 0.028 1.000 Uani c
C(3) 0.8709 0.0138 0.7287 0.030 1.000 Uani c
C(3') 0.6921 0.5405 0.1122 0.033 1.000 Uani c
C(4) 0.8640 0.0509 0.5613 0.037 1.000 Uani c
C(4') 0.7581 0.5008 -0.0060 0.045 1.000 Uani c
C(5) 0.7627 0.0310 0.4908 0.037 1.000 Uani c
C(5') 0.8587 0.4965 0.0640 0.047 1.000 Uani c
C(6) 0.6970 -0.0175 0.6103 0.031 1.000 Uani c
C(6') 0.8660 0.5373 0.2301 0.036 1.000 Uani c
C(7) 0.7841 -0.0777 0.7083 0.028 1.000 Uani c
C(7') 0.7788 0.6147 0.2081 0.029 1.000 Uani c
C(11) 0.6013 0.0383 0.8362 0.034 1.000 Uani c
C(11') 0.8186 0.4873 0.4893 0.040 1.000 Uani c
C(12) 0.6424 0.1745 0.6427 0.036 1.000 Uani c
C(12') 0.8563 0.3474 0.3310 0.036 1.000 Uani c
C(21) 0.8213 0.0563 0.9856 0.036 1.000 Uani c
C(21') 0.5987 0.4726 0.3396 0.035 1.000 Uani c
C(22) 0.8578 0.2025 0.8268 0.033 1.000 Uani c
C(22') 0.6401 0.3411 0.1490 0.037 1.000 Uani c
C(71) 0.7860 -0.1754 0.7599 0.033 1.000 Uani c
C(71') 0.7785 0.7136 0.2562 0.033 1.000 Uani c
C(72) 0.6886 -0.2545 0.7267 0.046 1.000 Uani c
C(72') 0.8755 0.7719 0.3526 0.043 1.000 Uani c
C(73) 0.8845 -0.2170 0.8576 0.046 1.000 Uani c
C(73') 0.6802 0.7770 0.2213 0.046 1.000 Uani c
H(3) 0.9413 -0.0010 0.7816 0.042 1.000 Uiso c
H(3') 0.6254 0.5698 0.0709 0.045 1.000 Uiso c
H(4) 0.9250 0.0826 0.5199 0.050 1.000 Uiso c
H(4') 0.7275 0.4829 -0.1114 0.057 1.000 Uiso c
H(5) 0.7319 0.0432 0.3845 0.050 1.000 Uiso c
H(5') 0.9196 0.4730 0.0233 0.059 1.000 Uiso c
H(6) 0.6308 -0.0574 0.5693 0.043 1.000 Uiso c
H(6') 0.9361 0.5632 0.2817 0.048 1.000 Uiso c
H(72) 0.6629 -0.2731 0.8220 0.058 1.000 Uiso c
H(72') 0.9345 0.7267 0.3685 0.057 1.000 Uiso c
H(72') 0.8971 0.8329 0.2975 0.057 1.000 Uiso c
H(72') 0.7083 -0.3165 0.6789 0.058 1.000 Uiso c
H(72") 0.6316 -0.2245 0.6575 0.058 1.000 Uiso c
H(72") 0.8582 0.7920 0.4503 0.057 1.000 Uiso c
H(73) 0.9415 -0.1609 0.8741 0.060 1.000 Uiso c
H(73') 0.6589 0.7983 0.3169 0.058 1.000 Uiso c
H(73') 0.9082 -0.2734 0.8032 0.060 1.000 Uiso c
H(73') 0.6978 0.8381 0.1636 0.058 1.000 Uiso c
H(73") 0.8670 -0.2393 0.9553 0.060 1.000 Uiso c
H(73") 0.6219 0.7351 0.1608 0.058 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
