#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180339 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200841.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_7200841
loop_
_publ_author_name
'Olejniczak, Anna'
'Katrusiak, Andrzej'
'Vij, Ashwani'
_publ_section_title
;
 Halogen⋯oxygen aggregation and disorder modes in pressure
 frozen XCF2CF2X : 1,4-dioxane (X = Br,I) complexes
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1240
_journal_paper_doi               10.1039/b822832a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C6 H8 Br F4 I O2'
_chemical_formula_sum            'C6 H8 Br F4 I O2'
_chemical_formula_weight         394.93
_chemical_name_common
1-bromo-2-iodo-1,1,2,2-tetrafluoroethane:1,4-dioxane
_chemical_name_systematic
;
1-bromo-2-iodo-1,1,2,2-tetrafluoroethane:1,4-dioxane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.5983(19)
_cell_length_b                   5.9716(12)
_cell_length_c                   9.784(2)
_cell_measurement_pressure       620000
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.31
_cell_measurement_theta_min      4.05
_cell_volume                     535.1(2)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction, 2002)'
_computing_molecular_graphics
;X-Seed (Barbour, 2001)
and POV-Ray (Persistence of Vision, 2004)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.4
_diffrn_measured_fraction_theta_full 0.310
_diffrn_measured_fraction_theta_max 0.310
_diffrn_measurement_device_type  'Kuma KM4CCD κ geometry'
_diffrn_measurement_method
;HP omega scans - for more details see:
A. Budzianowski, A. Katrusiak in High-Pressure Crystallography
(Eds.: A. Katrusiak, P. F. McMillan),
Dordrecht: Kluwer Acad. Publ., 2004 pp.157-168
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3961
_diffrn_reflns_theta_full        29.31
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         4.05
_exptl_absorpt_coefficient_mu    6.755
_exptl_absorpt_correction_T_max  0.30
_exptl_absorpt_correction_T_min  0.15
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Katrusiak, A. (2003). REDSHABS - Program for correcting
reflections intensities for DAC absorption, gasket shadowing
and sample crystal absorption. Adam Mickiewicz University, Poznań.
Katrusiak, A. (2004). Z. Kristallogr. 219, 461-467
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+4.1936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                400
_reflns_number_total             455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822832a.txt
_cod_data_source_block           BrCF2CF2I_C4H8O2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        535.13(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7200841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.1960(4) 0.23522(18) 0.5930(2) 0.063(3) Uani 0.50 1 d P . .
Br1 Br 0.1960(4) 0.23522(18) 0.5930(2) 0.063(3) Uani 0.50 1 d P . .
C2 C 0.010(7) 0.432(4) 0.560(4) 0.17(5) Uani 1 1 d . . .
O1 O 0.527(3) 0.4994(13) 0.8635(11) 0.049(15) Uani 1 1 d . . .
C12 C 0.532(4) 0.2969(18) 0.9437(17) 0.09(2) Uani 1 1 d . . .
H12A H 0.6008 0.1934 0.9233 0.102 Uiso 1 1 calc R . .
H12B H 0.4363 0.2265 0.9158 0.102 Uiso 1 1 calc R . .
C11 C 0.577(4) 0.349(2) 1.1006(17) 0.05(2) Uani 1 1 d . . .
H11A H 0.5830 0.2111 1.1544 0.056 Uiso 1 1 calc R . .
H11B H 0.6728 0.4175 1.1281 0.056 Uiso 1 1 calc R . .
F3 F -0.099(5) 0.325(3) 0.577(3) 0.16(3) Uani 1 1 d . . .
F2 F 0.060(5) 0.595(4) 0.672(2) 0.25(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.070(9) 0.0524(8) 0.0631(14) 0.0003(6) 0.017(3) 0.0106(10)
Br1 0.070(9) 0.0524(8) 0.0631(14) 0.0003(6) 0.017(3) 0.0106(10)
C2 0.34(15) 0.077(13) 0.14(3) 0.027(14) 0.15(6) 0.01(3)
O1 0.08(5) 0.043(4) 0.027(7) 0.001(3) 0.027(17) -0.001(7)
C12 0.19(8) 0.032(6) 0.036(10) -0.002(5) 0.04(3) -0.003(12)
C11 0.05(8) 0.037(6) 0.037(10) 0.006(6) 0.00(3) 0.027(11)
F3 0.14(9) 0.137(12) 0.21(3) 0.098(15) 0.07(4) 0.01(2)
F2 0.33(11) 0.27(2) 0.109(16) -0.113(15) 0.00(4) 0.12(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 C2 C2 120(7) . 3_566 ?
F3 C2 F2 110(3) . . ?
C2 C2 F2 100(3) 3_566 . ?
F3 C2 Br1 113(2) . . ?
C2 C2 Br1 110(5) 3_566 . ?
F2 C2 Br1 101(4) . . ?
F3 C2 I1 113(2) . . ?
C2 C2 I1 110(5) 3_566 . ?
F2 C2 I1 101(4) . . ?
Br1 C2 I1 0.00(12) . . ?
C12 O1 C11 107.7(14) . 3_667 ?
O1 C12 C11 109.7(11) . . ?
O1 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O1 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O1 C11 C12 111(2) 3_667 . ?
O1 C11 H11A 109.3 3_667 . ?
C12 C11 H11A 109.3 . . ?
O1 C11 H11B 109.3 3_667 . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C2 2.08(5) . ?
Br1 C2 2.08(5) . ?
C2 F3 1.27(6) . ?
C2 C2 1.40(5) 3_566 ?
C2 F2 1.44(4) . ?
O1 C12 1.435(13) . ?
O1 C11 1.46(3) 3_667 ?
C12 C11 1.50(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 O1 1.46(3) 3_667 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
