#------------------------------------------------------------------------------
#$Date: 2021-10-07 04:34:31 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269815 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243701.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_7243701
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         'C18 H20 O6 Te'
_chemical_formula_sum            'C18 H20 O6 Te'
_chemical_formula_weight         459.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-04-30
_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                90
_cell_angle_beta                 101.416(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4353(3)
_cell_length_b                   11.8064(4)
_cell_length_c                   16.9075(5)
_cell_measurement_reflns_used    9288
_cell_measurement_temperature    112.3
_cell_measurement_theta_max      29.0790
_cell_measurement_theta_min      2.8510
_cell_volume                     1846.18(10)
_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      112.3
_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 0.895
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  77.00   0.50   15.64    --   -4.20  53.00  77.00   50
  2  ω    -85.00 -60.00   0.50   15.64    --   -4.20  53.00  77.00   50
  3  ω    -83.00  92.00   0.50   15.64    --    3.40  14.00 120.00  350
  4  ω    -13.00  22.00   0.50   15.64    --    3.40  40.00  30.00   70
  5  ω     27.00  60.00   0.50   15.64    --    3.40  40.00  30.00   66
  6  ω    -24.00   2.00   0.50   15.64    --    3.40  29.00-120.00   52
  7  ω     15.00  41.00   0.50   15.64    --    3.40  29.00-120.00   52
  8  ω    -71.00  20.00   0.50   15.64    --    3.40  40.00 -30.00  182
  9  ω    -21.00   4.00   0.50   15.64    --    3.40  53.00  77.00   50
;
_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      0.0150749000
_diffrn_orient_matrix_UB_12      -0.0468152000
_diffrn_orient_matrix_UB_13      0.0265552000
_diffrn_orient_matrix_UB_21      0.0751691000
_diffrn_orient_matrix_UB_22      0.0102125000
_diffrn_orient_matrix_UB_23      0.0040330000
_diffrn_orient_matrix_UB_31      -0.0016032000
_diffrn_orient_matrix_UB_32      0.0362578000
_diffrn_orient_matrix_UB_33      0.0333198000
_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  0.0474
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27628
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.330
_diffrn_reflns_theta_min         2.458
_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    1.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91957
_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    1.655
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         4525
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0286
_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)+(0.0224P)²+2.7421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3840
_reflns_number_total             4525
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra06150j2.cif
_cod_data_source_block           210429-an2teoac2
_cod_database_code               7243701
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 H20 O6 Te1'
_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   0.960
_shelx_estimated_absorpt_t_min   0.821
_reflns_odcompleteness_completeness 99.75
_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:
 C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H),
 C00J(H00J), C00N(H00N)
2.b Idealised Me refined as rotating group:
 C00I(H00B,H00E,H00I), C00L(H00K,H00L,H00M), C00O(H00O,H00P,H00Q), C00P(H00R,
 H00S,H00T)
;
_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 1.075
_oxdiff_exptl_absorpt_empirical_full_min 0.939
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Te1 Te 0.49067(2) 0.39207(2) 0.11877(2) 0.01218(6) Uani 1 1 d . . . . .
O2 O 0.5761(2) 0.56239(18) 0.14400(12) 0.0163(4) Uani 1 1 d . . . . .
O1 O 0.3750(2) 0.23609(18) 0.11982(12) 0.0180(4) Uani 1 1 d . . . . .
O4 O 0.7174(2) 0.52523(19) 0.05608(13) 0.0209(5) Uani 1 1 d . . . . .
O5 O 0.9198(2) 0.27136(19) 0.43764(12) 0.0217(5) Uani 1 1 d . . . . .
O6 O -0.0336(2) 0.59917(19) 0.24045(13) 0.0198(4) Uani 1 1 d . . . . .
O3 O 0.5499(2) 0.1635(2) 0.06414(14) 0.0244(5) Uani 1 1 d . . . . .
C15 C 0.6694(3) 0.5917(3) 0.09974(17) 0.0152(6) Uani 1 1 d . . . . .
C2 C 0.3192(3) 0.4543(2) 0.16813(17) 0.0130(5) Uani 1 1 d . . . . .
C6 C 0.6763(3) 0.2558(3) 0.35675(18) 0.0167(6) Uani 1 1 d . . . . .
H00A H 0.642348 0.214244 0.397386 0.020 Uiso 1 1 calc R . . . .
C1 C 0.6321(3) 0.3442(2) 0.22508(17) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.1832(3) 0.4569(2) 0.11726(17) 0.0148(6) Uani 1 1 d . . . . .
H00C H 0.169999 0.425475 0.064591 0.018 Uiso 1 1 calc R . . . .
C3 C 0.7767(3) 0.3772(2) 0.23706(18) 0.0163(6) Uani 1 1 d . . . . .
H00D H 0.811148 0.418301 0.196372 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4323(3) 0.1541(3) 0.08370(17) 0.0182(6) Uani 1 1 d . . . . .
C7 C 0.5830(3) 0.2821(3) 0.28431(17) 0.0158(6) Uani 1 1 d . . . . .
H5 H 0.485264 0.257539 0.275335 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3386(3) 0.4994(3) 0.24532(18) 0.0172(6) Uani 1 1 d . . . . .
H00G H 0.431615 0.497827 0.279378 0.021 Uiso 1 1 calc R . . . .
C10 C 0.0675(3) 0.5057(3) 0.14400(17) 0.0158(6) Uani 1 1 d . . . . .
H00H H -0.025148 0.507959 0.109580 0.019 Uiso 1 1 calc R . . . .
C16 C 0.7132(3) 0.7147(3) 0.1062(2) 0.0229(7) Uani 1 1 d . . . . .
H00B H 0.631009 0.761863 0.081154 0.034 Uiso 1 1 calc GR . . . .
H00E H 0.793782 0.726828 0.078334 0.034 Uiso 1 1 calc GR . . . .
H00I H 0.743427 0.735473 0.163126 0.034 Uiso 1 1 calc GR . . . .
C12 C 0.2218(3) 0.5471(3) 0.27335(18) 0.0173(6) Uani 1 1 d . . . . .
H00J H 0.234189 0.575917 0.326724 0.021 Uiso 1 1 calc R . . . .
C11 C 0.0874(3) 0.5514(2) 0.22161(18) 0.0148(6) Uani 1 1 d . . . . .
C8 C 0.8698(4) 0.2175(3) 0.50268(18) 0.0241(7) Uani 1 1 d . . . . .
H00K H 0.829868 0.142921 0.485174 0.036 Uiso 1 1 calc GR . . . .
H00L H 0.794617 0.264162 0.518959 0.036 Uiso 1 1 calc GR . . . .
H00M H 0.950717 0.208398 0.548508 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.8201(3) 0.2910(2) 0.36890(17) 0.0157(6) Uani 1 1 d . . . . .
C4 C 0.8702(3) 0.3497(3) 0.30867(19) 0.0179(6) Uani 1 1 d . . . . .
H00N H 0.968986 0.371224 0.316569 0.021 Uiso 1 1 calc R . . . .
C18 C 0.3398(4) 0.0500(3) 0.0680(2) 0.0289(8) Uani 1 1 d . . . . .
H00O H 0.317050 0.022796 0.118779 0.043 Uiso 1 1 calc GR . . . .
H00P H 0.391966 -0.009098 0.044691 0.043 Uiso 1 1 calc GR . . . .
H00Q H 0.249901 0.068270 0.030112 0.043 Uiso 1 1 calc GR . . . .
C14 C -0.0214(4) 0.6487(3) 0.3190(2) 0.0254(7) Uani 1 1 d . . . . .
H14 H 0.049517 0.710416 0.325401 0.038 Uiso 1 1 calc GR . . . .
H00S H 0.010332 0.590966 0.360343 0.038 Uiso 1 1 calc GR . . . .
H00T H -0.115553 0.678723 0.324945 0.038 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 164.12(8) . . ?
C2 Te1 O2 83.29(9) . . ?
C2 Te1 O1 82.16(9) . . ?
C1 Te1 O2 86.15(10) . . ?
C1 Te1 O1 89.99(10) . . ?
C1 Te1 C2 99.43(11) . . ?
C15 O2 Te1 113.40(18) . . ?
C17 O1 Te1 111.82(18) . . ?
C5 O5 C8 117.1(2) . . ?
C11 O6 C14 117.8(2) . . ?
O2 C15 C16 114.8(3) . . ?
O4 C15 O2 123.0(3) . . ?
O4 C15 C16 122.2(3) . . ?
C9 C2 Te1 116.8(2) . . ?
C13 C2 Te1 122.7(2) . . ?
C13 C2 C9 120.3(3) . . ?
C5 C6 C7 119.3(3) . . ?
C3 C1 Te1 119.2(2) . . ?
C7 C1 Te1 120.9(2) . . ?
C7 C1 C3 119.8(3) . . ?
C10 C9 C2 119.7(3) . . ?
C4 C3 C1 119.7(3) . . ?
O1 C17 C18 114.0(3) . . ?
O3 C17 O1 122.4(3) . . ?
O3 C17 C18 123.6(3) . . ?
C1 C7 C6 120.5(3) . . ?
C2 C13 C12 120.4(3) . . ?
C9 C10 C11 119.9(3) . . ?
C11 C12 C13 118.8(3) . . ?
O6 C11 C10 114.6(2) . . ?
O6 C11 C12 124.6(3) . . ?
C12 C11 C10 120.8(3) . . ?
O5 C5 C6 124.2(3) . . ?
O5 C5 C4 115.7(3) . . ?
C4 C5 C6 120.2(3) . . ?
C3 C4 C5 120.5(3) . . ?
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 2.177(2) . ?
Te1 O1 2.143(2) . ?
Te1 C2 2.095(3) . ?
Te1 C1 2.093(3) . ?
O2 C15 1.310(3) . ?
O1 C17 1.317(4) . ?
O4 C15 1.224(4) . ?
O5 C8 1.429(4) . ?
O5 C5 1.362(3) . ?
O6 C11 1.367(3) . ?
O6 C14 1.435(4) . ?
O3 C17 1.224(4) . ?
C15 C16 1.508(4) . ?
C2 C9 1.397(4) . ?
C2 C13 1.387(4) . ?
C6 C7 1.395(4) . ?
C6 C5 1.395(4) . ?
C1 C3 1.396(4) . ?
C1 C7 1.392(4) . ?
C9 C10 1.386(4) . ?
C3 C4 1.388(4) . ?
C17 C18 1.500(4) . ?
C13 C12 1.401(4) . ?
C10 C11 1.397(4) . ?
C12 C11 1.392(4) . ?
C5 C4 1.389(4) . ?
