#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:36:22 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/06/7230630.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_7230630
loop_
_publ_author_name
'Shukla, Rahul'
'Chopra, Deepak'
_publ_section_title
;
 Characterization of the short OC⋯OC π-hole tetrel
 bond in the solid state
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3308
_journal_paper_doi               10.1039/C8CE00697K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C6 F4 O2'
_chemical_formula_sum            'C6 F4 O2'
_chemical_formula_weight         180.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'MoPro v16                '
_audit_update_record
;
2018-04-29 deposited with the CCDC.
2018-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 106.8960(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   6.5213(2)
_cell_length_b                   5.35080(10)
_cell_length_c                   8.8186(2)
_cell_measurement_reflns_used    6153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.27
_cell_measurement_theta_min      4.59
_cell_volume                     294.435(13)
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.04300
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19646
_diffrn_reflns_theta_full        50.13
_diffrn_reflns_theta_max         50.13
_diffrn_reflns_theta_min         5.02
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.8871
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;     
Bruker D8 Venture, APEX III (v.2016.5-0)  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.77
_exptl_crystal_size_min          0.38
_refine_ls_extinction_coef       0.12918
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         3082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                2290
_reflns_number_total             3082
_reflns_threshold_expression     >2.0sigma(I)
_iucr_refine_instructions_details
; 
! MoPro v16 31/03/2018 14:01:24 F:\BQ\TFBQ_CD2\try1_21.par
! reflections hkl file : F:\BQ\TFBQ_CD2\sortav.hkl refin. vs. F^2
! atomic table file : C:\Program Files (x86)\MoProSuite\LibMoPro\mopro.tab
! wave functions file : C:\Program Files (x86)\MoProSuite\LibMoPro\WAVEF
! RF factor = 4.344 % RI factor = 3.590%
! wR2F factor = 3.486 % wR2I factor = 6.904%
! g.o.f.(F**2) = 1.285 Nvar= 151 Nref= 3082 Nfree= 0 0.12<sinT/l< 1.08

! P00 Dip Qua Oct Hex l=5 l=6
! F nl = 2 2 2 3 4 4 4
! F zeta= 5.108 5.108 5.108 5.108 5.108 5.108 5.108
! O nl = 2 2 2 3 4 4 4
! O zeta= 4.466 4.466 4.466 4.466 4.466 4.466 4.466
! C nl = 2 2 2 3 4 4 4
! C zeta= 3.176 3.176 3.176 3.176 3.176 3.176 3.176

WSIG 1.00000 ! weighting scheme
 ! SPACE GROUP P ?

CELL 6.5213 5.3508 8.8186 90.0000 106.8960 90.0000 0.71073
ZERR 0.0002 0.0001 0.0002 0.0000 0.0010 0.0000

SYMM 2 P CENTRO
 X , Y, Z
 -X , Y+1/2, -Z+1/2

EQUIV 67551

SCALE 1 3.049907

FMULT 1.00000

UOVER 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ANI

SOLVT 0.00000 50.00000

EXTIN 0.12918 GAUSSIAN ISOT TYP1 ! G*10^4


DUMMY 0

KAPPA 6
 0.996659 0.916333 ! # 1 1 MOL F1 1X F
 0.996742 0.931183 ! # 2 1 MOL F2 1X F
 0.988134 1.045424 ! # 3 1 MOL O1 1X O
 0.996899 1.068397 ! # 4 1 MOL C1 1X C
 0.985996 0.947518 ! # 5 1 MOL C2 1X C
 0.980657 0.908382 ! # 6 1 MOL C3 1X C


ATOMS 6

ATOM 1 F1 MOL 1 0.913919 0.915917 0.182943 1.0000 1 F
 ZX C1 C2 OCT K1 V0 M0 Q0
UANI 0.022666 0.027788 0.026612 0.004097 -.000887 -.001140
 6.95729 0. -.079 0.032 0.031 -.174 0.086 0.083 0.035 -.036
 -.061 0.027 0. 0.022 0.023 -.013 0.027

ATOM 2 F2 MOL 1 0.818233 1.325140 -0.016104 1.0000 1 F
 ZX C2 C1 OCT K2 V0 M0 Q0
UANI 0.029113 0.022171 0.030943 -.008520 0.014709 -.002041
 6.96934 0. 0.088 -.055 0.004 -.165 0.077 -.055 0.039 0.039
 0.008 -.020 0.019 -.003 0.026 0.042 0.030

ATOM 3 O1 MOL 1 0.590950 0.599494 0.185450 1.0000 1 O
 XY C3 C1 OCT K3 V0 M0 Q0
UANI 0.037945 0.015126 0.016983 0.004390 0.009952 0.005251
 5.98870 0. -.087 -.030 -.030 -.130 0.021 -.035 -.035 -.019
 0.010 -.023 0.073 0.040 0.019 -.039 -.053

ATOM 4 C1 MOL 1 0.717580 0.964163 0.093156 1.0000 1 C
bXY C2 C3 OCT K4 V0 M0 Q0
UANI 0.019299 0.016011 0.015122 0.000819 0.003542 -.000229
 3.94542 0. 0.047 -.011 -.016 -.124 -.080 -.002 -.069 -.046
 -.025 0.057 -.042 0.009 0.017 -.256 -.064

ATOM 5 C2 MOL 1 0.671324 1.162858 -0.003031 1.0000 1 C
bXY F2 C1 OCT K5 V0 M0 Q0
UANI 0.021219 0.014269 0.016285 -.002138 0.007659 -.000325
 3.95223 0. 0.053 0.126 0.035 -.132 -.070 0.015 -.027 0.141
 -.022 -.035 0.084 0.027 -.034 -.287 0.031

ATOM 6 C3 MOL 1 0.549368 0.784372 0.102234 1.0000 1 C
bXY O1 C1 OCT K6 V0 M0 Q0
UANI 0.024635 0.012127 0.012180 0.001248 0.006826 0.001457
 4.18704 0. 0.036 -.118 -.008 -.276 0.073 -.018 -.097 -.130
 -.005 0.024 -.007 -.034 0.011 -.398 -.028

ANHAR 0 3 ! number_of_anharmonic_atoms max_order
! 1 ! atom number
! 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00 0.00E+00
! 0.00E+00 0.00E+00


STOP
;
_cod_data_source_file            c8ce00697k2.cif
_cod_data_source_block           FBQ
_cod_depositor_comments
'Adding full bibliography for 7230630--7230631.cif.'
_cod_original_sg_symbol_H-M      'P 21/c''
_cod_database_code               7230630
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_type_symbol
_atom_site_label
_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_calc_flag
F F1 0.91392(9) 0.91592(10) 0.18294(7) 0.02739(9) Uani 1 d
F F2 0.81823(10) 1.32514(9) -0.01610(7) 0.02614(9) Uani 1 d
O O1 0.59095(11) 0.59949(7) 0.18545(5) 0.02293(8) Uani 1 d
C C1 0.71758(6) 0.96416(6) 0.09316(4) 0.01712(6) Uani 1 d
C C2 0.67132(6) 1.16286(5) -0.00303(4) 0.01679(6) Uani 1 d
C C3 0.54937(6) 0.78437(5) 0.10223(3) 0.01600(5) Uani 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_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
F1 0.02267(19) 0.02779(18) 0.02661(18) 0.00410(16) -0.00089(15) -0.00114(16)
F2 0.0291(2) 0.02217(15) 0.0309(2) -0.00852(15) 0.01471(18) -0.00204(15)
O1 0.0379(2) 0.01513(11) 0.01698(13) 0.00439(14) 0.00995(15) 0.00525(11)
C1 0.01930(14) 0.01601(10) 0.01512(11) 0.00082(10) 0.00354(10) -0.00023(9)
C2 0.02122(13) 0.01427(9) 0.01628(10) -0.00214(9) 0.00766(9) -0.00033(8)
C3 0.02463(14) 0.01213(8) 0.01218(9) 0.00125(9) 0.00683(9) 0.00146(7)
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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
F F 0.0171 0.0103
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
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
F1 C1 C2 122.40(4) . .
F1 C1 C3 116.47(4) . .
C2 C1 C3 121.13(3) . .
F2 C2 C1 122.76(4) . .
F2 C2 C3 115.36(4) . 3_675
C1 C2 C3 121.88(3) . 3_675
O1 C3 C2 121.42(4) . 3_675
O1 C3 C1 121.59(4) . .
C2 C3 C1 116.99(3) 3_675 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C1 1.3205(6) .
F2 C2 1.3226(6) .
O1 C3 1.2145(4) .
C1 C2 1.3387(4) .
C1 C3 1.4786(5) .
C2 C3 1.4780(5) 3_675
C3 C2 1.4780(5) 3_675
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
F1 C1 C2 F2 0.30(8)
F1 C1 C3 O1 -1.51(8)
F2 C2 C1 C3 -178.86(2)
O1 C3 C1 C2 177.69(2)
