#------------------------------------------------------------------------------
#$Date: 2022-08-04 01:50:40 +0300 (Thu, 04 Aug 2022) $
#$Revision: 277059 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/09/7710905.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_7710905
loop_
_publ_author_name
'Chishiro, Akane'
'Akioka, Ippei'
'Sumida, Akifumi'
'Oka, Kouki'
'Tonai, Norimitsu'
'Yumura, Takashi'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Tetrachlorocatecholates of triarylarsines as a novel class of Lewis acids
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02145E
_journal_year                    2022
_chemical_formula_moiety         'C26 H11 As Cl4 F6 O2'
_chemical_formula_sum            'C26 H11 As Cl4 F6 O2'
_chemical_formula_weight         686.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-14
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_audit_update_record
;
2022-03-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                105.744(2)
_cell_angle_beta                 99.000(2)
_cell_angle_gamma                99.061(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7605(2)
_cell_length_b                   9.4518(2)
_cell_length_c                   16.2259(3)
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      32.4490
_cell_measurement_theta_min      2.9680
_cell_volume                     1248.65(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 6.83
_diffrn_detector_type            'Rigaku Mercury area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 112.00   0.40    1.00    --   30.00  54.00 150.00  460
  2  ω    -64.00 -36.00   0.40    1.00    --   30.00  54.00   0.00   70
  3  ω     38.00 118.00   0.40    1.00    --   30.00  54.00   0.00  200
  4  ω      2.00  34.00   0.40    1.00    --   30.00  54.00 -90.00   80
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0087701000
_diffrn_orient_matrix_UB_12      -0.0363671000
_diffrn_orient_matrix_UB_13      0.0324139000
_diffrn_orient_matrix_UB_21      -0.0310639000
_diffrn_orient_matrix_UB_22      -0.0696062000
_diffrn_orient_matrix_UB_23      -0.0332582000
_diffrn_orient_matrix_UB_31      0.0773886000
_diffrn_orient_matrix_UB_32      -0.0138878000
_diffrn_orient_matrix_UB_33      0.0008690000
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.668
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_type              'Sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.226
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
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_colour_primary    colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+0.3654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4659
_reflns_number_total             5106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02145e2.cif
_cod_data_source_block           5
_cod_database_code               7710905
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C26H11As1O2F6Cl4
_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_max   0.768
_shelx_estimated_absorpt_t_min   0.360
_diffrn_oxdiff_digest_frames
;
01a61eb7b80ec8d907245a5370928fada200810c283
;
_diffrn_oxdiff_digest_hkl
;
0137ec8d06e409e3fbb10c9887e0a663a9833d
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C2(H2), C24(H24), C3(H3), C10(H10), C9(H9), C22(H22),
 C8(H8), C4(H4), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.154
_oxdiff_exptl_absorpt_empirical_full_min 0.828
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
As1 As 0.51136(2) 0.13810(2) 0.77935(2) 0.01394(7) Uani 1 1 d . . . . .
Cl4 Cl 0.09391(5) 0.42913(5) 0.81449(3) 0.02036(11) Uani 1 1 d . . . . .
Cl1 Cl 0.82123(5) 0.61941(5) 0.97267(3) 0.01938(11) Uani 1 1 d . . . . .
Cl2 Cl 0.60416(6) 0.85919(5) 1.01319(3) 0.02216(12) Uani 1 1 d . . . . .
Cl3 Cl 0.24122(6) 0.76234(6) 0.93413(4) 0.02323(12) Uani 1 1 d . . . . .
F3 F 0.87577(15) 0.08226(16) 0.47929(8) 0.0302(3) Uani 1 1 d . . . . .
O1 O 0.63320(16) 0.31583(15) 0.86256(9) 0.0180(3) Uani 1 1 d . . . . .
O2 O 0.34087(15) 0.23825(15) 0.79426(9) 0.0168(3) Uani 1 1 d . . . . .
F1 F 0.99340(15) 0.17846(19) 0.61461(9) 0.0390(4) Uani 1 1 d . . . . .
F2 F 0.94660(16) 0.32221(16) 0.53489(10) 0.0386(4) Uani 1 1 d . . . . .
F5 F 0.27088(17) 0.38584(19) 0.52818(10) 0.0415(4) Uani 1 1 d . . . . .
F4 F 0.39759(17) 0.3441(2) 0.42585(10) 0.0472(4) Uani 1 1 d . . . . .
F6 F 0.2275(2) 0.16614(18) 0.43825(12) 0.0590(5) Uani 1 1 d . . . . .
C15 C 0.5226(2) 0.6769(2) 0.94803(13) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.3612(2) 0.6343(2) 0.91252(13) 0.0167(4) Uani 1 1 d . . . . .
C14 C 0.6198(2) 0.5728(2) 0.93095(13) 0.0156(4) Uani 1 1 d . . . . .
C12 C 0.3608(2) -0.0529(2) 0.74290(13) 0.0166(4) Uani 1 1 d . . . . .
C17 C 0.2938(2) 0.4862(2) 0.85891(13) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.3907(2) 0.3842(2) 0.84255(13) 0.0150(4) Uani 1 1 d . . . . .
C7 C 0.4420(2) -0.1689(2) 0.74444(13) 0.0170(4) Uani 1 1 d . . . . .
C1 C 0.6748(2) 0.0342(2) 0.81119(13) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.5525(2) 0.4268(2) 0.87935(13) 0.0153(4) Uani 1 1 d . . . . .
C6 C 0.6146(2) -0.1214(2) 0.78260(13) 0.0171(4) Uani 1 1 d . . . . .
C20 C 0.6987(2) 0.1727(2) 0.65193(13) 0.0175(4) Uani 1 1 d . . . . .
H20 H 0.778383 0.148314 0.689307 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1987(2) -0.0818(2) 0.71237(14) 0.0199(4) Uani 1 1 d . . . . .
H11 H 0.145126 -0.001785 0.712815 0.024 Uiso 1 1 calc R . . . .
C19 C 0.5508(2) 0.1789(2) 0.67294(13) 0.0149(4) Uani 1 1 d . . . . .
C21 C 0.7282(2) 0.2022(2) 0.57628(13) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.4668(2) 0.2447(2) 0.54229(13) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.8331(2) 0.0947(2) 0.85148(14) 0.0204(4) Uani 1 1 d . . . . .
H2 H 0.871911 0.200466 0.871310 0.025 Uiso 1 1 calc R . . . .
C24 C 0.4342(2) 0.2148(2) 0.61814(13) 0.0175(4) Uani 1 1 d . . . . .
H24 H 0.333456 0.218918 0.632227 0.021 Uiso 1 1 calc R . . . .
C3 C 0.9332(3) -0.0024(3) 0.86217(15) 0.0242(5) Uani 1 1 d . . . . .
H3 H 1.041329 0.037094 0.889863 0.029 Uiso 1 1 calc R . . . .
C10 C 0.1162(2) -0.2307(2) 0.68103(14) 0.0220(4) Uani 1 1 d . . . . .
H10 H 0.004838 -0.252839 0.660368 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1957(3) -0.3470(2) 0.67981(14) 0.0229(5) Uani 1 1 d . . . . .
H9 H 0.138282 -0.448217 0.656977 0.028 Uiso 1 1 calc R . . . .
C22 C 0.6131(2) 0.2379(2) 0.52056(14) 0.0188(4) Uani 1 1 d . . . . .
H22 H 0.634285 0.257379 0.468556 0.023 Uiso 1 1 calc R . . . .
C8 C 0.3580(3) -0.3177(2) 0.71151(14) 0.0213(4) Uani 1 1 d . . . . .
H8 H 0.411214 -0.398089 0.710756 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8754(3) -0.1575(2) 0.83234(15) 0.0239(5) Uani 1 1 d . . . . .
H4 H 0.944948 -0.223134 0.838921 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7172(3) -0.2168(2) 0.79312(14) 0.0218(4) Uani 1 1 d . . . . .
H5 H 0.678759 -0.322610 0.773427 0.026 Uiso 1 1 calc R . . . .
C25 C 0.8865(2) 0.1959(3) 0.55158(14) 0.0247(5) Uani 1 1 d . . . . .
C26 C 0.3409(3) 0.2840(3) 0.48357(15) 0.0236(5) Uani 1 1 d . . . . .
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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
0 0 -1 0.0912
0 0 1 0.0586
0 1 -1 0.1660
0 -1 1 0.1456
2 0 -1 0.3205
-2 0 1 0.3072
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
O1 As1 O2 83.96(6) . . ?
O1 As1 C12 153.78(8) . . ?
O1 As1 C1 88.46(7) . . ?
O1 As1 C19 99.62(7) . . ?
O2 As1 C12 88.88(7) . . ?
O2 As1 C1 156.60(7) . . ?
O2 As1 C19 98.23(7) . . ?
C1 As1 C12 88.24(8) . . ?
C19 As1 C12 106.37(8) . . ?
C19 As1 C1 104.86(8) . . ?
C13 O1 As1 112.81(12) . . ?
C18 O2 As1 112.36(12) . . ?
C16 C15 Cl2 119.98(15) . . ?
C16 C15 C14 120.31(17) . . ?
C14 C15 Cl2 119.71(15) . . ?
C15 C16 Cl3 120.29(15) . . ?
C15 C16 C17 120.38(17) . . ?
C17 C16 Cl3 119.33(15) . . ?
C15 C14 Cl1 122.39(15) . . ?
C13 C14 Cl1 118.59(15) . . ?
C13 C14 C15 119.01(18) . . ?
C7 C12 As1 109.47(14) . . ?
C11 C12 As1 128.56(16) . . ?
C11 C12 C7 121.78(19) . . ?
C16 C17 Cl4 121.61(15) . . ?
C18 C17 Cl4 119.51(15) . . ?
C18 C17 C16 118.88(18) . . ?
O2 C18 C17 124.86(18) . . ?
O2 C18 C13 114.53(17) . . ?
C17 C18 C13 120.56(18) . . ?
C12 C7 C6 116.07(17) . . ?
C8 C7 C12 118.99(19) . . ?
C8 C7 C6 124.94(19) . . ?
C6 C1 As1 109.95(14) . . ?
C2 C1 As1 128.48(15) . . ?
C2 C1 C6 121.47(19) . . ?
O1 C13 C14 124.00(18) . . ?
O1 C13 C18 115.15(17) . . ?
C14 C13 C18 120.83(18) . . ?
C1 C6 C7 115.36(18) . . ?
C5 C6 C7 125.86(18) . . ?
C5 C6 C1 118.77(19) . . ?
C21 C20 C19 119.53(19) . . ?
C12 C11 C10 118.5(2) . . ?
C20 C19 As1 119.06(15) . . ?
C24 C19 As1 120.80(15) . . ?
C24 C19 C20 120.13(19) . . ?
C20 C21 C22 121.19(18) . . ?
C20 C21 C25 120.84(19) . . ?
C22 C21 C25 117.98(19) . . ?
C24 C23 C26 119.21(18) . . ?
C22 C23 C24 120.90(19) . . ?
C22 C23 C26 119.89(19) . . ?
C3 C2 C1 118.86(19) . . ?
C19 C24 C23 119.41(18) . . ?
C2 C3 C4 120.2(2) . . ?
C9 C10 C11 120.34(19) . . ?
C10 C9 C8 121.01(19) . . ?
C23 C22 C21 118.8(2) . . ?
C9 C8 C7 119.3(2) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 C6 120.10(19) . . ?
F3 C25 F1 106.97(18) . . ?
F3 C25 F2 106.65(18) . . ?
F3 C25 C21 111.84(17) . . ?
F1 C25 F2 107.21(18) . . ?
F1 C25 C21 112.70(18) . . ?
F2 C25 C21 111.13(19) . . ?
F5 C26 F4 105.30(18) . . ?
F5 C26 C23 112.23(19) . . ?
F4 C26 C23 112.78(18) . . ?
F6 C26 F5 106.50(18) . . ?
F6 C26 F4 107.1(2) . . ?
F6 C26 C23 112.45(18) . . ?
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
As1 O1 1.8809(13) . ?
As1 O2 1.9025(13) . ?
As1 C12 1.9432(19) . ?
As1 C1 1.941(2) . ?
As1 C19 1.938(2) . ?
Cl4 C17 1.7244(19) . ?
Cl1 C14 1.7276(19) . ?
Cl2 C15 1.7275(19) . ?
Cl3 C16 1.725(2) . ?
F3 C25 1.337(3) . ?
O1 C13 1.347(2) . ?
O2 C18 1.350(2) . ?
F1 C25 1.338(3) . ?
F2 C25 1.341(3) . ?
F5 C26 1.331(3) . ?
F4 C26 1.338(3) . ?
F6 C26 1.322(3) . ?
C15 C16 1.391(3) . ?
C15 C14 1.400(3) . ?
C16 C17 1.409(3) . ?
C14 C13 1.384(3) . ?
C12 C7 1.402(3) . ?
C12 C11 1.386(3) . ?
C17 C18 1.382(3) . ?
C18 C13 1.398(3) . ?
C7 C6 1.487(3) . ?
C7 C8 1.395(3) . ?
C1 C6 1.402(3) . ?
C1 C2 1.393(3) . ?
C6 C5 1.393(3) . ?
C20 C19 1.396(3) . ?
C20 C21 1.384(3) . ?
C11 C10 1.392(3) . ?
C19 C24 1.392(3) . ?
C21 C22 1.392(3) . ?
C21 C25 1.508(3) . ?
C23 C24 1.396(3) . ?
C23 C22 1.388(3) . ?
C23 C26 1.502(3) . ?
C2 C3 1.391(3) . ?
C3 C4 1.394(3) . ?
C10 C9 1.389(3) . ?
C9 C8 1.391(3) . ?
C4 C5 1.388(3) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 -0.0001 -1.0014 -0.0325 0.0333 -0.0008
-0.0005 0.0001 1.0014 0.0325 -0.0333 0.0008
0.0002 1.0015 -1.0015 -0.0689 -0.0364 -0.0148
-0.0002 -1.0015 1.0015 0.0689 0.0364 0.0148
2.0039 0.0002 -1.0003 -0.0500 -0.0290 0.1542
-2.0039 -0.0002 1.0003 0.0500 0.0290 -0.1542
