#------------------------------------------------------------------------------
#$Date: 2021-10-07 04:34:31 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243699.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_7243699
loop_
_publ_author_name
'Shibuya, Yuga'
'Toyoda, Anna'
'Ohmura, Shiori'
'Higashikawa, Go'
'Koguchi, Shinichi'
_publ_section_title
;
 One-pot synthesis, structural analysis, and oxidation applications of a
 series of diaryltellurium dicarboxylates
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              32837
_journal_page_last               32840
_journal_paper_doi               10.1039/D1RA06150J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C22 H22 F6 O4 Te'
_chemical_formula_sum            'C22 H22 F6 O4 Te'
_chemical_formula_weight         591.99
_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             2019-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-17 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                116.648(6)
_cell_angle_beta                 106.361(5)
_cell_angle_gamma                90.992(5)
_cell_formula_units_Z            2
_cell_length_a                   9.6945(6)
_cell_length_b                   11.7224(7)
_cell_length_c                   11.8645(7)
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    108
_cell_measurement_theta_max      29.4870
_cell_measurement_theta_min      2.8170
_cell_volume                     1139.96(14)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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      108
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  12.00   0.50    3.85    --    3.50  14.00 -90.00  106
  2  ω    -86.00 -26.00   0.50    3.85    --    3.50  40.00   0.00  120
  3  ω     -9.00  92.00   0.50    3.85    --    3.50  40.00   0.00  202
  4  ω    -38.00  -4.00   0.50    3.85    --    3.50  40.00 -90.00   68
  5  ω     31.00  93.00   0.50    3.85    --    3.50  40.00 -90.00  124
  6  ω    -32.00  83.00   0.50    3.85    --   -4.20  40.00  60.00  230
  7  ω    -58.00  80.00   0.50    3.85    --   -4.20  40.00-150.00  276
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0723853000
_diffrn_orient_matrix_UB_12      0.0164287000
_diffrn_orient_matrix_UB_13      0.0034785000
_diffrn_orient_matrix_UB_21      0.0097477000
_diffrn_orient_matrix_UB_22      0.0574820000
_diffrn_orient_matrix_UB_23      0.0604118000
_diffrn_orient_matrix_UB_31      0.0254500000
_diffrn_orient_matrix_UB_32      -0.0337862000
_diffrn_orient_matrix_UB_33      0.0365626000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20946
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         2.776
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       cube
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0386
_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)+(0.0436P)²+1.1982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0909
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4564
_reflns_number_total             5433
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06150j2.cif
_cod_data_source_block           190201
_cod_original_cell_volume        1139.96(13)
_cod_database_code               7243699
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Te F'
_chemical_oxdiff_usercomment     'Mes Et2O'
_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.
;
_reflns_odcompleteness_completeness 99.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00O(H00O), C00R(H00R), C00U(H00U)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00B,H00C), C00L(H00D,H00E,H00F), C00P(H00G,H00H,H00I), C00Q(H00K,
 H00L,H00M), C00S(H00N,H00P,H00Q), C00X(H00S,H00T,H00V)
;
_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 2.137
_oxdiff_exptl_absorpt_empirical_full_min 0.606
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
Te1 Te 0.26188(2) 0.24395(2) 0.56550(2) 0.01927(8) Uani 1 1 d . . . . .
O1 O 0.4510(2) 0.2217(2) 0.5011(2) 0.0226(5) Uani 1 1 d . . . . .
O2 O 0.0654(2) 0.3019(2) 0.6137(2) 0.0226(5) Uani 1 1 d . . . . .
F2 F 0.6216(3) -0.0205(2) 0.3333(3) 0.0432(6) Uani 1 1 d . . . . .
O3 O 0.3625(3) 0.0084(2) 0.3831(3) 0.0373(6) Uani 1 1 d . . . . .
O4 O 0.1698(3) 0.2998(3) 0.8066(3) 0.0326(6) Uani 1 1 d . . . . .
F3 F 0.6763(3) 0.1861(2) 0.4174(3) 0.0502(7) Uani 1 1 d . . . . .
F1 F 0.5084(3) 0.0794(3) 0.2318(2) 0.0480(6) Uani 1 1 d . . . . .
F6 F -0.1433(4) 0.4097(3) 0.7068(4) 0.0716(10) Uani 1 1 d . . . . .
F5 F -0.1663(3) 0.2274(3) 0.6966(3) 0.0635(8) Uani 1 1 d . . . . .
C21 C 0.4497(4) 0.1031(3) 0.4184(3) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.3665(3) 0.4378(3) 0.7028(3) 0.0181(6) Uani 1 1 d . . . . .
F4 F -0.0602(4) 0.3862(4) 0.8805(3) 0.0910(13) Uani 1 1 d . . . . .
C2 C 0.1458(3) 0.2253(3) 0.3754(3) 0.0199(6) Uani 1 1 d . . . . .
C7 C 0.4958(3) 0.4473(3) 0.7993(3) 0.0200(6) Uani 1 1 d . . . . .
C15 C 0.0218(4) 0.1278(3) 0.3053(3) 0.0235(7) Uani 1 1 d . . . . .
C19 C 0.0703(4) 0.3135(3) 0.7281(3) 0.0231(7) Uani 1 1 d . . . . .
C11 C 0.1929(4) 0.2930(3) 0.3179(3) 0.0216(7) Uani 1 1 d . . . . .
C6 C 0.5724(4) 0.5704(3) 0.8932(3) 0.0229(7) Uani 1 1 d . . . . .
H00J H 0.659983 0.578757 0.956311 0.028 Uiso 1 1 calc R . . . .
C16 C 0.3294(4) 0.3928(3) 0.3828(4) 0.0283(7) Uani 1 1 d . . . . .
H00A H 0.360903 0.424108 0.477415 0.042 Uiso 1 1 calc GR . . . .
H00B H 0.309374 0.463656 0.364192 0.042 Uiso 1 1 calc GR . . . .
H00C H 0.404745 0.354227 0.348103 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.5521(4) 0.3318(3) 0.8105(3) 0.0254(7) Uani 1 1 d . . . . .
H00D H 0.478491 0.283736 0.819534 0.038 Uiso 1 1 calc GR . . . .
H00E H 0.637934 0.361277 0.887212 0.038 Uiso 1 1 calc GR . . . .
H00F H 0.575580 0.277180 0.731815 0.038 Uiso 1 1 calc GR . . . .
C5 C 0.5219(4) 0.6816(3) 0.8955(3) 0.0238(7) Uani 1 1 d . . . . .
C3 C 0.3088(4) 0.5470(3) 0.7045(3) 0.0203(6) Uani 1 1 d . . . . .
C12 C 0.1029(4) 0.2697(3) 0.1927(3) 0.0284(7) Uani 1 1 d . . . . .
H00O H 0.129279 0.317071 0.154522 0.034 Uiso 1 1 calc R . . . .
C9 C 0.6089(4) 0.8141(3) 0.9948(4) 0.0318(8) Uani 1 1 d . . . . .
H00G H 0.671443 0.811201 1.071843 0.048 Uiso 1 1 calc GR . . . .
H00H H 0.543707 0.874240 1.020751 0.048 Uiso 1 1 calc GR . . . .
H00I H 0.666962 0.841383 0.954940 0.048 Uiso 1 1 calc GR . . . .
C8 C 0.1654(4) 0.5456(3) 0.6118(3) 0.0244(7) Uani 1 1 d . . . . .
H00K H 0.131589 0.460757 0.536562 0.037 Uiso 1 1 calc GR . . . .
H00L H 0.178003 0.607461 0.581749 0.037 Uiso 1 1 calc GR . . . .
H00M H 0.095095 0.567765 0.658072 0.037 Uiso 1 1 calc GR . . . .
C4 C 0.3893(4) 0.6677(3) 0.8034(3) 0.0233(7) Uani 1 1 d . . . . .
H00R H 0.352499 0.741775 0.807521 0.028 Uiso 1 1 calc R . . . .
C18 C -0.0208(4) 0.0395(3) 0.3558(4) 0.0285(8) Uani 1 1 d . . . . .
H00N H 0.062599 0.004725 0.385136 0.043 Uiso 1 1 calc GR . . . .
H00P H -0.096277 -0.030012 0.285400 0.043 Uiso 1 1 calc GR . . . .
H00Q H -0.055845 0.087742 0.429016 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.5675(4) 0.0882(3) 0.3529(4) 0.0287(8) Uani 1 1 d . . . . .
C14 C -0.0617(4) 0.1085(3) 0.1797(3) 0.0287(8) Uani 1 1 d . . . . .
H00U H -0.145483 0.046031 0.132539 0.034 Uiso 1 1 calc R . . . .
C20 C -0.0743(5) 0.3402(4) 0.7567(4) 0.0373(9) Uani 1 1 d . . . . .
C13 C -0.0235(4) 0.1798(4) 0.1229(4) 0.0312(8) Uani 1 1 d . . . . .
C17 C -0.1205(5) 0.1586(5) -0.0123(4) 0.0475(11) Uani 1 1 d . . . . .
H00S H -0.191995 0.214760 -0.000639 0.071 Uiso 1 1 calc GR . . . .
H00T H -0.168709 0.070118 -0.064785 0.071 Uiso 1 1 calc GR . . . .
H00V H -0.062074 0.177418 -0.057073 0.071 Uiso 1 1 calc GR . . . .
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'
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'
Te Te -0.5308 1.6751 '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
O1 Te1 O2 165.93(8) . . ?
C1 Te1 O1 86.23(10) . . ?
C1 Te1 O2 87.07(10) . . ?
C1 Te1 C2 111.35(12) . . ?
C2 Te1 O1 86.23(11) . . ?
C2 Te1 O2 84.71(11) . . ?
C21 O1 Te1 112.1(2) . . ?
C19 O2 Te1 112.1(2) . . ?
O1 C21 C22 113.1(3) . . ?
O3 C21 O1 127.7(3) . . ?
O3 C21 C22 119.0(3) . . ?
C7 C1 Te1 113.5(2) . . ?
C3 C1 Te1 124.1(2) . . ?
C3 C1 C7 122.2(3) . . ?
C15 C2 Te1 113.4(2) . . ?
C11 C2 Te1 124.4(2) . . ?
C11 C2 C15 121.9(3) . . ?
C1 C7 C10 123.7(3) . . ?
C6 C7 C1 117.7(3) . . ?
C6 C7 C10 118.5(3) . . ?
C2 C15 C18 123.6(3) . . ?
C14 C15 C2 117.6(3) . . ?
C14 C15 C18 118.7(3) . . ?
O2 C19 C20 112.6(3) . . ?
O4 C19 O2 127.4(3) . . ?
O4 C19 C20 119.9(3) . . ?
C2 C11 C16 125.3(3) . . ?
C12 C11 C2 116.9(3) . . ?
C12 C11 C16 117.7(3) . . ?
C7 C6 C5 121.9(3) . . ?
C6 C5 C9 121.3(3) . . ?
C4 C5 C6 118.4(3) . . ?
C4 C5 C9 120.3(3) . . ?
C1 C3 C8 125.8(3) . . ?
C4 C3 C1 117.1(3) . . ?
C4 C3 C8 117.1(3) . . ?
C13 C12 C11 123.0(3) . . ?
C5 C4 C3 122.5(3) . . ?
F2 C22 F1 106.3(3) . . ?
F2 C22 C21 111.9(3) . . ?
F3 C22 F2 108.6(3) . . ?
F3 C22 F1 105.8(3) . . ?
F3 C22 C21 114.6(3) . . ?
F1 C22 C21 109.1(3) . . ?
C13 C14 C15 121.9(3) . . ?
F6 C20 F5 104.4(4) . . ?
F6 C20 C19 113.7(3) . . ?
F5 C20 C19 109.0(3) . . ?
F4 C20 F6 111.6(4) . . ?
F4 C20 F5 104.4(4) . . ?
F4 C20 C19 112.9(4) . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 C17 121.6(4) . . ?
C14 C13 C17 120.1(4) . . ?
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
Te1 O1 2.153(2) . ?
Te1 O2 2.174(2) . ?
Te1 C1 2.125(3) . ?
Te1 C2 2.126(3) . ?
O1 C21 1.291(4) . ?
O2 C19 1.288(4) . ?
F2 C22 1.333(4) . ?
O3 C21 1.214(4) . ?
O4 C19 1.207(4) . ?
F3 C22 1.316(4) . ?
F1 C22 1.344(4) . ?
F6 C20 1.300(5) . ?
F5 C20 1.344(5) . ?
C21 C22 1.524(5) . ?
C1 C7 1.402(4) . ?
C1 C3 1.400(5) . ?
F4 C20 1.282(5) . ?
C2 C15 1.407(4) . ?
C2 C11 1.399(5) . ?
C7 C6 1.389(5) . ?
C7 C10 1.515(5) . ?
C15 C18 1.510(5) . ?
C15 C14 1.392(5) . ?
C19 C20 1.538(5) . ?
C11 C16 1.509(5) . ?
C11 C12 1.392(5) . ?
C6 C5 1.391(5) . ?
C5 C9 1.505(5) . ?
C5 C4 1.385(5) . ?
C3 C8 1.505(4) . ?
C3 C4 1.394(4) . ?
C12 C13 1.378(5) . ?
C14 C13 1.388(6) . ?
C13 C17 1.518(5) . ?
