#------------------------------------------------------------------------------
#$Date: 2021-10-07 04:34:31 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243698.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_7243698
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 H28 O4 Te'
_chemical_formula_sum            'C22 H28 O4 Te'
_chemical_formula_weight         484.04
_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             2019-10-28
_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                115.288(3)
_cell_angle_beta                 104.367(3)
_cell_angle_gamma                91.682(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5423(3)
_cell_length_b                   11.0370(3)
_cell_length_c                   11.4973(3)
_cell_measurement_reflns_used    13161
_cell_measurement_temperature    108
_cell_measurement_theta_max      29.4640
_cell_measurement_theta_min      2.5800
_cell_volume                     1047.86(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  93.00   0.50    0.50    --    3.50  14.00 -90.00  194
  2  ω    -86.00  68.00   0.50    0.50    --    3.50  45.00 -90.00  308
  3  ω    -86.00 -25.00   0.50    0.50    --    3.50  43.00 150.00  122
  4  ω     -8.00  19.00   0.50    0.50    --    3.50  43.00 150.00   54
  5  ω     42.00  93.00   0.50    0.50    --    3.50  43.00 150.00  102
  6  ω    -64.00   4.00   0.50    0.50    --    3.50  43.00  30.00  136
  7  ω     54.00  83.00   0.50    0.50    --    3.50  43.00  30.00   58
  8  ω    -85.00 -29.00   0.50    0.50    --    3.50  14.00 -90.00  112
;
_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      -0.0176137000
_diffrn_orient_matrix_UB_12      -0.0339977000
_diffrn_orient_matrix_UB_13      0.0359461000
_diffrn_orient_matrix_UB_21      0.0179777000
_diffrn_orient_matrix_UB_22      0.0623211000
_diffrn_orient_matrix_UB_23      0.0594674000
_diffrn_orient_matrix_UB_31      -0.0734737000
_diffrn_orient_matrix_UB_32      0.0116490000
_diffrn_orient_matrix_UB_33      -0.0157914000
_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  0.0471
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.419
_diffrn_reflns_theta_min         2.159
_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    1.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83761
_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    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.617
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         4969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0110P)²+1.1127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4630
_reflns_number_total             4969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06150j2.cif
_cod_data_source_block           191028-mes2teoac2
_cod_database_code               7243698
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Te'
_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 99.70
_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:
 C00C(H00g), C00F(H00h), C00H(H00i), C00K(H00m)
2.b Idealised Me refined as rotating group:
 C007(H00a,H00b,H00c), C00B(H00d,H00e,H00f), C00I(H00j,H00k,H00l), C00N(H00n,
 H00o,H00p), C00O(H00q,H00r,H00s), C00P(H00t,H00u,H00v), C00Q(H00w,H00x,H00y),
 C00R(H00z,H,Ha)
;
_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 1.163
_oxdiff_exptl_absorpt_empirical_full_min 0.904
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 0.25322(2) 0.24171(2) 0.56636(2) 0.00874(4) Uani 1 1 d . . . . .
O2 O 0.05237(14) 0.30246(14) 0.61068(13) 0.0122(3) Uani 1 1 d . . . . .
O1 O 0.44903(14) 0.22401(14) 0.50542(14) 0.0129(3) Uani 1 1 d . . . . .
O3 O 0.35142(17) 0.00567(15) 0.37621(15) 0.0204(3) Uani 1 1 d . . . . .
O4 O 0.15360(15) 0.30902(15) 0.81133(14) 0.0169(3) Uani 1 1 d . . . . .
C1 C 0.3602(2) 0.44271(18) 0.70594(18) 0.0094(3) Uani 1 1 d . . . . .
C16 C 0.3372(2) 0.4101(2) 0.3873(2) 0.0150(4) Uani 1 1 d . . . . .
H00A H 0.366867 0.434568 0.481598 0.023 Uiso 1 1 calc GR . . . .
H00B H 0.319476 0.489460 0.374728 0.023 Uiso 1 1 calc GR . . . .
H00C H 0.413286 0.371382 0.348806 0.023 Uiso 1 1 calc GR . . . .
C2 C 0.1460(2) 0.23053(18) 0.37455(18) 0.0097(3) Uani 1 1 d . . . . .
C21 C 0.4514(2) 0.0994(2) 0.4181(2) 0.0151(4) Uani 1 1 d . . . . .
C3 C 0.3043(2) 0.56050(19) 0.71041(19) 0.0108(4) Uani 1 1 d . . . . .
C8 C 0.1636(2) 0.5635(2) 0.6178(2) 0.0147(4) Uani 1 1 d . . . . .
H00D H 0.131791 0.476478 0.540814 0.022 Uiso 1 1 calc GR . . . .
H00E H 0.179076 0.631515 0.589250 0.022 Uiso 1 1 calc GR . . . .
H00F H 0.090035 0.584433 0.664304 0.022 Uiso 1 1 calc GR . . . .
C14 C -0.0534(2) 0.11387(19) 0.17299(19) 0.0131(4) Uani 1 1 d . . . . .
H00G H -0.136471 0.048488 0.123644 0.016 Uiso 1 1 calc R . . . .
C15 C 0.0225(2) 0.12904(19) 0.29973(19) 0.0109(4) Uani 1 1 d . . . . .
C19 C 0.0495(2) 0.31838(19) 0.7299(2) 0.0131(4) Uani 1 1 d . . . . .
C6 C 0.5649(2) 0.5762(2) 0.89845(19) 0.0120(4) Uani 1 1 d . . . . .
H00H H 0.650659 0.581766 0.961660 0.014 Uiso 1 1 calc R . . . .
C13 C -0.0093(2) 0.1931(2) 0.11748(19) 0.0137(4) Uani 1 1 d . . . . .
C4 C 0.3857(2) 0.68515(19) 0.81012(19) 0.0123(4) Uani 1 1 d . . . . .
H00I H 0.350529 0.764398 0.815061 0.015 Uiso 1 1 calc R . . . .
C22 C 0.5893(3) 0.0844(2) 0.3751(2) 0.0234(5) Uani 1 1 d . . . . .
H00J H 0.601180 0.146534 0.338780 0.035 Uiso 1 1 calc GR . . . .
H00K H 0.582686 -0.006748 0.307908 0.035 Uiso 1 1 calc GR . . . .
H00L H 0.671859 0.103903 0.451368 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.4880(2) 0.44901(19) 0.80274(19) 0.0103(4) Uani 1 1 d . . . . .
C12 C 0.1179(2) 0.2864(2) 0.1909(2) 0.0135(4) Uani 1 1 d . . . . .
H00M H 0.150859 0.337143 0.153203 0.016 Uiso 1 1 calc R . . . .
C11 C 0.1987(2) 0.30760(19) 0.31926(19) 0.0120(4) Uani 1 1 d . . . . .
C5 C 0.5167(2) 0.6953(2) 0.90194(19) 0.0130(4) Uani 1 1 d . . . . .
C18 C -0.0280(2) 0.0332(2) 0.3488(2) 0.0160(4) Uani 1 1 d . . . . .
H00N H 0.053082 -0.006948 0.377288 0.024 Uiso 1 1 calc GR . . . .
H00O H -0.103447 -0.036754 0.277240 0.024 Uiso 1 1 calc GR . . . .
H00P H -0.065894 0.082481 0.422947 0.024 Uiso 1 1 calc GR . . . .
C20 C -0.0963(2) 0.3460(2) 0.7568(2) 0.0213(5) Uani 1 1 d . . . . .
H00Q H -0.144687 0.390926 0.706364 0.032 Uiso 1 1 calc GR . . . .
H00R H -0.080856 0.402867 0.850956 0.032 Uiso 1 1 calc GR . . . .
H00S H -0.156069 0.261853 0.730297 0.032 Uiso 1 1 calc GR . . . .
C9 C 0.6056(2) 0.8325(2) 1.0017(2) 0.0202(4) Uani 1 1 d . . . . .
H00T H 0.680152 0.822621 1.069019 0.030 Uiso 1 1 calc GR . . . .
H00U H 0.542539 0.892049 1.043492 0.030 Uiso 1 1 calc GR . . . .
H00V H 0.650463 0.870054 0.955772 0.030 Uiso 1 1 calc GR . . . .
C10 C 0.5432(2) 0.3243(2) 0.8103(2) 0.0137(4) Uani 1 1 d . . . . .
H00W H 0.465149 0.268104 0.811143 0.021 Uiso 1 1 calc GR . . . .
H00X H 0.622479 0.351620 0.890832 0.021 Uiso 1 1 calc GR . . . .
H00Y H 0.576909 0.274223 0.733533 0.021 Uiso 1 1 calc GR . . . .
C17 C -0.0980(2) 0.1796(2) -0.0173(2) 0.0205(4) Uani 1 1 d . . . . .
H00Z H -0.150568 0.089023 -0.071187 0.031 Uiso 1 1 calc GR . . . .
H H -0.033629 0.198053 -0.061944 0.031 Uiso 1 1 calc GR . . . .
HA H -0.166176 0.243023 -0.004273 0.031 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'
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 164.43(5) . . ?
C1 Te1 O2 88.20(6) . . ?
C1 Te1 O1 84.15(6) . . ?
C1 Te1 C2 111.18(7) . . ?
C2 Te1 O2 83.68(6) . . ?
C2 Te1 O1 86.47(6) . . ?
C19 O2 Te1 112.95(12) . . ?
C21 O1 Te1 112.23(12) . . ?
C3 C1 Te1 124.01(14) . . ?
C3 C1 C7 121.56(17) . . ?
C7 C1 Te1 114.23(13) . . ?
C15 C2 Te1 114.35(13) . . ?
C11 C2 Te1 124.26(14) . . ?
C11 C2 C15 121.14(17) . . ?
O1 C21 C22 113.06(18) . . ?
O3 C21 O1 123.25(18) . . ?
O3 C21 C22 123.69(19) . . ?
C1 C3 C8 125.38(17) . . ?
C4 C3 C1 117.24(17) . . ?
C4 C3 C8 117.38(17) . . ?
C15 C14 C13 122.32(18) . . ?
C2 C15 C18 123.03(17) . . ?
C14 C15 C2 118.21(17) . . ?
C14 C15 C18 118.73(17) . . ?
O2 C19 C20 113.69(17) . . ?
O4 C19 O2 123.62(18) . . ?
O4 C19 C20 122.68(18) . . ?
C7 C6 C5 121.68(18) . . ?
C14 C13 C17 121.25(19) . . ?
C12 C13 C14 117.74(18) . . ?
C12 C13 C17 121.00(19) . . ?
C5 C4 C3 122.66(18) . . ?
C1 C7 C10 123.21(17) . . ?
C6 C7 C1 118.29(17) . . ?
C6 C7 C10 118.47(17) . . ?
C13 C12 C11 122.83(18) . . ?
C2 C11 C16 124.87(17) . . ?
C12 C11 C16 117.59(17) . . ?
C12 C11 C2 117.54(18) . . ?
C6 C5 C9 121.08(18) . . ?
C4 C5 C6 118.37(18) . . ?
C4 C5 C9 120.54(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
Te1 O2 2.1566(13) . ?
Te1 O1 2.1387(13) . ?
Te1 C1 2.1334(18) . ?
Te1 C2 2.1368(18) . ?
O2 C19 1.313(2) . ?
O1 C21 1.317(2) . ?
O3 C21 1.225(3) . ?
O4 C19 1.225(2) . ?
C1 C3 1.405(3) . ?
C1 C7 1.409(3) . ?
C16 C11 1.510(3) . ?
C2 C15 1.407(3) . ?
C2 C11 1.406(3) . ?
C21 C22 1.505(3) . ?
C3 C8 1.503(3) . ?
C3 C4 1.399(3) . ?
C14 C15 1.392(3) . ?
C14 C13 1.392(3) . ?
C15 C18 1.511(3) . ?
C19 C20 1.511(3) . ?
C6 C7 1.392(3) . ?
C6 C5 1.393(3) . ?
C13 C12 1.386(3) . ?
C13 C17 1.511(3) . ?
C4 C5 1.388(3) . ?
C7 C10 1.517(3) . ?
C12 C11 1.399(3) . ?
C5 C9 1.512(3) . ?
