#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (Fri 19 de Feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003764
loop_
_publ_author_name
'Baenziger, N. C.'
'Burton, D. J.'
'Tortelli, V.'
_publ_section_title
;
 2,3,5,6-Tetrakis(trifluoromethyl)terephthaloyl Difluoride
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1663
_journal_page_last               1665
_journal_paper_doi               10.1107/S0108270195002125
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 F14 O2'
_chemical_formula_sum            'C12 F14 O2'
_chemical_formula_weight         441.97
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.5781(8)
_cell_length_b                   16.3763(18)
_cell_length_c                   17.4396(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      66
_cell_measurement_theta_min      50
_cell_volume                     2735.5(4)
_computing_cell_refinement       'CAD4 Software (Enraf Nonius, 1989)'
_computing_data_collection       'CAD4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'CAD4 Software (Enraf Nonius, 1989)'
_computing_molecular_graphics    'MolEN (Fair, 1990)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       'profile data from θ-2θ'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3649
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <1.2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.62
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_description       tabular
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.07
_refine_diff_density_min         -0.06
_refine_ls_goodness_of_fit_obs   1.032
_refine_ls_number_parameters     66
_refine_ls_number_reflns         532
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + (0.06F)² + 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.087
_reflns_number_observed          537
_reflns_number_total             657
_reflns_observed_criterion       I>3\s
_cod_data_source_file            cr1096.cif
_cod_data_source_block           terephthal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + (0.06F)^2^ +
1.0]' 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^(F) +
(0.06F)^2^ + 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2735.5(7)
_cod_database_code               2003764
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
3/4-x,3/4-y,z
3/4-x,y,3/4-z
x,3/4-y,3/4-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
F(1) 0.084(1) -0.0307(9) -0.0087(9) 0.087(1) -0.0197(9) 0.081(1)
F(2) 0.0497(9) -0.008(1) -0.0211(8) 0.127(2) -0.012(1) 0.091(1)
F(3) 0.085(1) -0.0511(9) 0.017(1) 0.121(1) -0.003(1) 0.082(1)
O(1) 0.138(2) 0.030(1) 0.031(2) 0.056(1) 0.025(1) 0.097(2)
C(1) 0.045(1) -0.009(1) -0.002(1) 0.058(1) 0.000(1) 0.050(1)
C(2) 0.057(1) -0.019(1) -0.002(1) 0.085(2) -0.006(2) 0.067(2)
C(3) 0.062(2) 0 -0.006(2) 0.047(2) 0 0.042(1)
C(4) 0.103(3) 0 -0.050(3) 0.055(2) 0 0.115(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
F(1) 0.6424(2) 0.2164(1) 0.3178(1) 0.0837(5)
F(2) 0.5223(2) 0.3265(2) 0.3180(1) 0.0890(6)
F(3) 0.5551(2) 0.2605(2) 0.4233(1) 0.0960(6)
O(1) 0.8208(3) 0.1621(1) 0.4307(2) 0.0968(8)
C(1) 0.7490(3) 0.3322(2) 0.3718(2) 0.0509(6)
C(2) 0.6140(3) 0.2840(2) 0.3592(2) 0.0694(8)
C(3) 0.875 0.2905(2) 0.375 0.0504(8)
C(4) 0.875 0.1986(3) 0.375 0.0912(13)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C(3) C(1) C(1) . 4_555 119.1(2)
C(3) C(1) C(2) . . 119.1(3)
C(2) C(1) C(1) . 4_555 121.7(2)
C(1) C(2) F(1) . . 109.3(3)
C(1) C(2) F(2) . . 111.3(3)
C(1) C(2) F(3) . . 113.2(3)
F(1) C(2) F(2) . . 105.9(3)
F(1) C(2) F(3) . . 107.6(3)
F(2) C(2) F(3) . . 109.2(3)
C(1) C(3) C(4) . . 119.4(2)
C(1) C(3) C(1) . 3_655 121.1(3)
C(1) C(3) C(4) 3_655 . 119.4(2)
C(3) C(4) O(1) . . 118.5(3)
C(3) C(4) O(1) . 3_655 118.5(3)
O(1) C(4) O(1) . 3_655 123.0(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C(1) C(2) . 1.531(4)
C(1) C(3) . 1.388(3)
C(1) C(1) 4_555 1.406(6)
C(2) F(1) . 1.348(5)
C(2) F(2) . 1.331(5)
C(2) F(3) . 1.309(4)
C(3) C(4) . 1.506(7)
C(4) O(1) . 1.252(4)
