#------------------------------------------------------------------------------
#$Date: 2021-08-18 02:05:46 +0300 (Wed, 18 Aug 2021) $
#$Revision: 268112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708073.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_7708073
loop_
_publ_author_name
'Davydova, Elena I.'
'Virovets, Alexander Viktorovich'
'Presypkina, Eugenia V.'
'Pomogaeva, Anna Vladimirovna'
'Lisovenko, Anna S.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Unusual molecular complexes of antimony fluoride dimers with Acetonitrile
 and Pyridine: structures and bonding
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02412D
_journal_year                    2021
_chemical_formula_sum            'C5 H5 F5 N Sb'
_chemical_formula_weight         295.85
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-29 deposited with the CCDC.	2021-08-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.291(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3140(7)
_cell_length_b                   15.8817(12)
_cell_length_c                   7.2618(9)
_cell_measurement_reflns_used    976
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      72.6720
_cell_measurement_theta_min      5.5530
_cell_volume                     817.42(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1335
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.352
_diffrn_reflns_theta_min         5.571
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    27.215
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.052
_refine_diff_density_max         2.101
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                753
_reflns_number_total             796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02412d2.cif
_cod_data_source_block           2ayt83
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708073
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.166
_shelx_estimated_absorpt_t_max   0.332
_shelx_res_file
;

TITL ayt83 in C2/c at 123K Gemini XT-solved
    83.res
    created by SHELXL-2018/3 at 15:51:21 on 23-Jul-2019
CELL 1.54178   7.3140  15.8817   7.2618  90.000 104.291  90.000
ZERR    4.00   0.0007   0.0012   0.0009   0.000   0.011   0.000
LATT  7
SYMM -X, Y, 0.5-Z
SFAC C H N F SB
UNIT 20 20 4 20 4
TEMP -150

L.S. 10
PLAN  20
BOND $H
fmap 2
ACTA 135
SIZE 0.103 0.091 0.052

WGHT    0.066900
FVAR       0.11319
SB1   5    0.500000    0.161433    0.250000    10.50000    0.01891    0.02269 =
         0.03086    0.00000    0.00680    0.00000
F1    4    0.764400    0.162581    0.338907    11.00000    0.02368    0.03448 =
         0.04634    0.00129    0.00761    0.00298
F2    4    0.500000    0.043844    0.250000    10.50000    0.03600    0.02110 =
         0.06875    0.00000    0.01128    0.00000
F3    4    0.476140    0.164333    0.501215    11.00000    0.02885    0.03214 =
         0.03126    0.00724    0.00973   -0.00029
N1    3    0.500000    0.293338    0.250000    10.50000    0.01943    0.02523 =
         0.02410    0.00000    0.00314    0.00000
C1    1    0.640196    0.335582    0.197859    11.00000    0.02864    0.02994 =
         0.03560   -0.00020    0.00930   -0.00620
AFIX  43
H1A   2    0.737990    0.305055    0.162622    11.00000   -1.20000
AFIX   0
C2    1    0.642451    0.422204    0.195397    11.00000    0.03832    0.03343 =
         0.04101    0.00605    0.00433   -0.01095
AFIX  43
H2A   2    0.739742    0.451777    0.157023    11.00000   -1.20000
AFIX   0
C3    1    0.500000    0.465370    0.250000    10.50000    0.05331    0.02386 =
         0.03541    0.00000   -0.00483    0.00000
AFIX  43
H3A   2    0.499999    0.525187    0.249999    10.50000   -1.20000

AFIX   0
HKLF 4




REM  ayt83 in C2/c at 123K Gemini XT-solved
REM wR2 = 0.0821, GooF = S = 1.037, Restrained GooF = 1.037 for all data
REM R1 = 0.0329 for 753 Fo > 4sig(Fo) and 0.0343 for all 796 data
REM 57 parameters refined using 0 restraints

END

WGHT      0.0669      0.0000

REM Highest difference peak  2.101,  deepest hole -0.728,  1-sigma level  0.178
Q1    1   0.5000  0.1607  0.7500  10.50000  0.05    2.10
Q2    1   0.4209  0.1671  0.1402  11.00000  0.05    0.88
Q3    1   0.4408  0.1223  0.1918  11.00000  0.05    0.84
Q4    1   0.6840  0.1614  0.5061  11.00000  0.05    0.53
Q5    1   0.7361  0.3304 -0.0211  11.00000  0.05    0.52
Q6    1   0.7057  0.1616  0.2974  11.00000  0.05    0.50
Q7    1   0.7131  0.1575  0.1707  11.00000  0.05    0.49
Q8    1   0.8034  0.1881  0.2920  11.00000  0.05    0.42
Q9    1   0.7923  0.1550  0.5579  11.00000  0.05    0.40
Q10   1   0.5063  0.3223  0.0469  11.00000  0.05    0.36
Q11   1   0.4818  0.2308  0.5073  11.00000  0.05    0.35
Q12   1   0.4641  0.0854  0.5039  11.00000  0.05    0.35
Q13   1   0.8531  0.1735  0.1400  11.00000  0.05    0.34
Q14   1   0.7619  0.3225  0.2538  11.00000  0.05    0.32
Q15   1   0.3774  0.2830  0.1932  11.00000  0.05    0.29
Q16   1   0.4951  0.0286  0.0468  11.00000  0.05    0.29
Q17   1   0.9622  0.1659  0.2980  11.00000  0.05    0.29
Q18   1   0.5426  0.3110  0.2211  11.00000  0.05    0.28
Q19   1   0.8126  0.1019  0.3980  11.00000  0.05    0.28
Q20   1   0.6604  0.3823  0.2208  11.00000  0.05    0.27
;
_shelx_res_checksum              66276
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.500000 0.16143(2) 0.250000 0.0240(2) Uani 1 2 d S T P . .
F1 F 0.7644(5) 0.16258(17) 0.3389(5) 0.0350(7) Uani 1 1 d . . . . .
F2 F 0.500000 0.0438(3) 0.250000 0.0422(11) Uani 1 2 d S T P . .
F3 F 0.4761(5) 0.16433(17) 0.5012(5) 0.0303(6) Uani 1 1 d . . . . .
N1 N 0.500000 0.2933(3) 0.250000 0.0233(11) Uani 1 2 d S T P . .
C1 C 0.6402(8) 0.3356(3) 0.1979(8) 0.0312(11) Uani 1 1 d . . . . .
H1A H 0.737990 0.305055 0.162622 0.037 Uiso 1 1 calc R U . . .
C2 C 0.6425(8) 0.4222(4) 0.1954(8) 0.0385(12) Uani 1 1 d . . . . .
H2A H 0.739742 0.451777 0.157023 0.046 Uiso 1 1 calc R U . . .
C3 C 0.500000 0.4654(5) 0.250000 0.0403(18) Uani 1 2 d S T P . .
H3A H 0.499999 0.525187 0.249999 0.048 Uiso 1 2 calc R U P . .
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
Sb1 0.0189(3) 0.0227(3) 0.0309(3) 0.000 0.00680(17) 0.000
F1 0.0237(15) 0.0345(17) 0.0463(19) 0.0013(11) 0.0076(14) 0.0030(10)
F2 0.036(2) 0.0211(18) 0.069(3) 0.000 0.011(2) 0.000
F3 0.0288(16) 0.0321(16) 0.0313(15) 0.0072(9) 0.0097(13) -0.0003(9)
N1 0.019(2) 0.025(3) 0.024(3) 0.000 0.003(2) 0.000
C1 0.029(3) 0.030(3) 0.036(3) -0.0002(17) 0.009(2) -0.0062(16)
C2 0.038(3) 0.033(3) 0.041(3) 0.006(2) 0.004(2) -0.011(2)
C3 0.053(5) 0.024(4) 0.035(4) 0.000 -0.005(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 6 0 0.0441
-4 -5 0 0.0052
0 10 -1 0.0311
0 -10 1 0.0311
1 -10 -1 0.0330
-1 10 1 0.0330
2 2 -5 0.0618
-2 6 4 0.0418
2 -6 -4 0.0418
-1 2 -4 0.0476
1 -2 4 0.0476
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
F2 Sb1 F3 91.41(8) . 2_655 ?
F2 Sb1 F3 91.41(8) . . ?
F3 Sb1 F3 177.19(17) 2_655 . ?
F2 Sb1 F1 90.56(8) . 2_655 ?
F3 Sb1 F1 90.03(15) 2_655 2_655 ?
F3 Sb1 F1 89.94(15) . 2_655 ?
F2 Sb1 F1 90.56(8) . . ?
F3 Sb1 F1 89.94(15) 2_655 . ?
F3 Sb1 F1 90.03(15) . . ?
F1 Sb1 F1 178.89(16) 2_655 . ?
F2 Sb1 N1 180.0 . . ?
F3 Sb1 N1 88.59(8) 2_655 . ?
F3 Sb1 N1 88.59(8) . . ?
F1 Sb1 N1 89.44(8) 2_655 . ?
F1 Sb1 N1 89.44(8) . . ?
C1 N1 C1 120.7(6) 2_655 . ?
C1 N1 Sb1 119.7(3) 2_655 . ?
C1 N1 Sb1 119.7(3) . . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C2 120.6(7) 2_655 . ?
C2 C3 H3A 119.7 2_655 . ?
C2 C3 H3A 119.7 . . ?
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
Sb1 F2 1.868(4) . ?
Sb1 F3 1.876(3) 2_655 ?
Sb1 F3 1.876(3) . ?
Sb1 F1 1.882(3) 2_655 ?
Sb1 F1 1.882(3) . ?
Sb1 N1 2.095(5) . ?
N1 C1 1.355(6) 2_655 ?
N1 C1 1.355(6) . ?
C1 C2 1.376(7) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(7) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
