#------------------------------------------------------------------------------
#$Date: 2026-03-21 00:55:24 +0100 (Sat 21 de Mar de 2026) $
#$Revision: 305157 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/07/7720736.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_7720736
loop_
_publ_author_name
'He, Chang-Yuan'
'Hu, Kun'
'Zhou, Jing-Yang'
'Wu, Long'
'Zhang, Jian-Han'
_publ_section_title
;
 Optical Anisotropy in Mo-Te-O Frameworks Constructed from Distorted
 MoO₆ and TeO₃ Units
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00289G
_journal_year                    2026
_chemical_formula_moiety         '2(Mo0.5 O3.5 Te)'
_chemical_formula_sum            'Mo O7 Te2'
_chemical_formula_weight         463.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-19 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.723(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4952(5)
_cell_length_b                   4.91980(10)
_cell_length_c                   15.8874(5)
_cell_measurement_reflns_used    4765
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3470
_cell_measurement_theta_min      2.7440
_cell_volume                     1125.14(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -43.00   0.50   25.96    --   20.00  54.00  30.00   52
  2  ω    -37.00  72.00   0.50   25.96    --   20.00  54.00  30.00  218
  3  ω     76.00 102.00   0.50   25.96    --   20.00  54.00  30.00   52
  4  ω    -70.00 -45.00   0.50   25.96    --   20.00  54.00 150.00   50
  5  ω    -10.00  54.00   0.50   25.96    --   20.00  54.00 150.00  128
  6  ω    -69.00  30.00   0.50   25.96    --   20.00  54.00 -60.00  198
  7  ω     61.00 108.00   0.50   25.96    --   20.00  54.00 -60.00   94
  8  ω    -73.00 -32.00   0.50   25.96    --   20.00  54.00-150.00   82
  9  ω    -18.00   7.00   0.50   25.96    --   20.00  54.00-150.00   50
 10  ω     27.00  58.00   0.50   25.96    --   20.00  54.00 -90.00   62
 11  ω    -73.00 108.00   0.50   25.96    --   20.00  54.00 101.67  362
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0285083000
_diffrn_orient_matrix_UB_12      0.1047296000
_diffrn_orient_matrix_UB_13      0.0268431000
_diffrn_orient_matrix_UB_21      -0.0304185000
_diffrn_orient_matrix_UB_22      0.0990426000
_diffrn_orient_matrix_UB_23      -0.0280708000
_diffrn_orient_matrix_UB_31      -0.0262290000
_diffrn_orient_matrix_UB_32      -0.0010543000
_diffrn_orient_matrix_UB_33      0.0283404000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12312
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.411
_diffrn_reflns_theta_min         2.313
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    12.477
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.468
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.878
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0228
_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)+(0.0100P)²+2.5298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2877
_reflns_number_total             3243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00289g2.cif
_cod_data_source_block           20250622-(2)-1
_cod_database_code               7720736
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo O Se Te Rb Cl'
_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.
;
_diffrn_oxdiff_ac3_digest_frames
;
01eb789a8422bf7a8ee170ce9b252c3565000256769
;
_diffrn_oxdiff_ac3_digest_hkl
;
0138c094fe42a0223d70590036a201cf858de0
;
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_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 2.161
_oxdiff_exptl_absorpt_empirical_full_min 0.776
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Te1 Te 0.71742(2) 1.42943(5) 0.33256(2) 0.00899(6) Uani 1 1 d . . . . .
Te3 Te 0.83617(2) 0.05192(5) 0.72355(2) 0.00942(6) Uani 1 1 d . . . . .
Te4 Te 0.98725(2) 0.52163(5) 0.88367(2) 0.00892(6) Uani 1 1 d . . . . .
Te2 Te 0.87927(2) 0.96746(5) 0.48408(2) 0.00856(6) Uani 1 1 d . . . . .
Mo1 Mo 0.56148(2) 0.94953(6) 0.16775(2) 0.00795(7) Uani 1 1 d . . . . .
Mo2 Mo 0.67189(2) 0.52776(6) 0.56518(2) 0.00789(7) Uani 1 1 d . . . . .
O8 O 0.91203(19) 0.8359(5) 0.86385(17) 0.0124(6) Uani 1 1 d . . . . .
O12 O 0.75324(19) 0.2331(5) 0.61651(17) 0.0137(6) Uani 1 1 d . . . . .
O9 O 0.92670(18) 0.3337(5) 0.95140(17) 0.0112(5) Uani 1 1 d . . . . .
O10 O 0.92123(19) 0.3570(6) 0.76748(17) 0.0141(6) Uani 1 1 d . . . . .
O5 O 0.61222(18) 1.2258(6) 0.25596(19) 0.0153(6) Uani 1 1 d . . . . .
O11 O 0.77414(18) 0.1799(5) 0.79824(16) 0.0095(5) Uani 1 1 d . . . . .
O4 O 0.79878(18) 1.2951(5) 0.27842(17) 0.0105(5) Uani 1 1 d . . . . .
O6 O 0.45947(19) 1.1000(6) 0.10083(18) 0.0153(6) Uani 1 1 d . . . . .
O3 O 0.76068(18) 1.1407(6) 0.42286(18) 0.0136(6) Uani 1 1 d . . . . .
O2 O 0.85973(19) 0.6646(5) 0.40693(18) 0.0125(6) Uani 1 1 d . . . . .
O1 O 0.95037(18) 1.1651(5) 0.42988(17) 0.0111(5) Uani 1 1 d . . . . .
O14 O 0.60410(19) 0.3947(6) 0.46161(18) 0.0142(6) Uani 1 1 d . . . . .
O7 O 0.52959(19) 0.7331(6) 0.23587(19) 0.0149(6) Uani 1 1 d . . . . .
O13 O 0.7490(2) 0.7217(6) 0.53801(19) 0.0159(6) 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
Mo Mo -1.6832 0.6857 '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
O5 Te1 O4 95.15(11) . 2_655 ?
O5 Te1 O3 93.80(12) . . ?
O5 Te1 O2 169.41(11) . 1_565 ?
O4 Te1 O5 94.70(11) . . ?
O4 Te1 O4 80.69(6) . 2_655 ?
O4 Te1 O3 88.54(11) . . ?
O4 Te1 O2 75.20(10) . 1_565 ?
O3 Te1 O4 166.51(10) . 2_655 ?
O3 Te1 O2 89.19(10) . 1_565 ?
O2 Te1 O4 80.26(9) 1_565 2_655 ?
O8 Te3 O11 82.75(9) 1_545 2_646 ?
O12 Te3 O8 168.48(11) . 1_545 ?
O12 Te3 O10 95.82(12) . . ?
O12 Te3 O11 91.06(11) . 2_646 ?
O10 Te3 O8 88.51(10) . 1_545 ?
O10 Te3 O11 166.95(10) . 2_646 ?
O11 Te3 O8 75.39(10) . 1_545 ?
O11 Te3 O12 94.12(11) . . ?
O11 Te3 O10 87.26(12) . . ?
O11 Te3 O11 81.18(6) . 2_646 ?
O8 Te4 O9 95.09(12) . . ?
O8 Te4 O10 96.21(12) . . ?
O9 Te4 O10 97.99(11) . . ?
O2 Te2 O3 97.34(12) . . ?
O2 Te2 O1 95.19(12) . . ?
O1 Te2 O3 98.59(11) . . ?
O5 Mo1 O4 83.03(11) . 2_645 ?
O5 Mo1 O2 84.01(11) . 2_655 ?
O5 Mo1 O1 160.80(12) . 2_645 ?
O4 Mo1 O2 73.37(10) 2_645 2_655 ?
O6 Mo1 O5 100.57(12) . . ?
O6 Mo1 O4 164.06(12) . 2_645 ?
O6 Mo1 O2 91.46(12) . 2_655 ?
O6 Mo1 O1 91.25(12) . 2_645 ?
O6 Mo1 O7 104.16(14) . . ?
O1 Mo1 O4 81.63(10) 2_645 2_645 ?
O1 Mo1 O2 80.58(10) 2_645 2_655 ?
O7 Mo1 O5 96.64(13) . . ?
O7 Mo1 O4 90.72(12) . 2_645 ?
O7 Mo1 O2 163.91(12) . 2_655 ?
O7 Mo1 O1 95.03(12) . 2_645 ?
O12 Mo2 O8 82.98(11) . 2_646 ?
O12 Mo2 O9 160.58(11) . 2_656 ?
O12 Mo2 O11 83.33(11) . 2_656 ?
O9 Mo2 O8 80.33(10) 2_656 2_646 ?
O9 Mo2 O11 82.51(10) 2_656 2_656 ?
O11 Mo2 O8 73.62(10) 2_656 2_646 ?
O14 Mo2 O8 93.38(12) . 2_646 ?
O14 Mo2 O12 101.18(12) . . ?
O14 Mo2 O9 89.68(12) . 2_656 ?
O14 Mo2 O11 165.75(12) . 2_656 ?
O13 Mo2 O8 164.32(12) . 2_646 ?
O13 Mo2 O12 96.91(13) . . ?
O13 Mo2 O9 96.49(12) . 2_656 ?
O13 Mo2 O11 90.77(12) . 2_656 ?
O13 Mo2 O14 101.99(14) . . ?
Te4 O8 Te3 126.00(13) . 1_565 ?
Te4 O8 Mo2 134.67(14) . 2_656 ?
Mo2 O8 Te3 96.19(10) 2_656 1_565 ?
Mo2 O12 Te3 148.49(15) . . ?
Te4 O9 Mo2 140.07(14) . 2_646 ?
Te4 O10 Te3 135.72(15) . . ?
Mo1 O5 Te1 149.81(16) . . ?
Te3 O11 Te3 130.78(12) . 2_656 ?
Te3 O11 Mo2 114.78(12) . 2_646 ?
Mo2 O11 Te3 113.25(11) 2_646 2_656 ?
Te1 O4 Te1 132.25(13) . 2_645 ?
Te1 O4 Mo1 116.01(12) . 2_655 ?
Mo1 O4 Te1 111.29(11) 2_655 2_645 ?
Te2 O3 Te1 134.05(15) . . ?
Te2 O2 Te1 127.19(13) . 1_545 ?
Te2 O2 Mo1 136.57(14) . 2_645 ?
Mo1 O2 Te1 95.34(9) 2_645 1_545 ?
Te2 O1 Mo1 142.17(14) . 2_655 ?
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 O5 1.917(3) . ?
Te1 O4 2.466(3) 2_655 ?
Te1 O4 1.889(3) . ?
Te1 O3 1.953(3) . ?
Te1 O2 2.381(3) 1_565 ?
Te3 O8 2.354(3) 1_545 ?
Te3 O12 1.929(3) . ?
Te3 O10 1.948(3) . ?
Te3 O11 2.440(3) 2_646 ?
Te3 O11 1.890(3) . ?
Te4 O8 1.891(3) . ?
Te4 O9 1.908(3) . ?
Te4 O10 1.927(3) . ?
Te2 O3 1.930(3) . ?
Te2 O2 1.881(3) . ?
Te2 O1 1.898(3) . ?
Mo1 O5 1.901(3) . ?
Mo1 O4 2.151(3) 2_645 ?
Mo1 O6 1.713(3) . ?
Mo1 O2 2.256(3) 2_655 ?
Mo1 O1 2.046(3) 2_645 ?
Mo1 O7 1.716(3) . ?
Mo2 O8 2.222(3) 2_646 ?
Mo2 O12 1.896(3) . ?
Mo2 O9 2.091(3) 2_656 ?
Mo2 O11 2.151(2) 2_656 ?
Mo2 O14 1.720(3) . ?
Mo2 O13 1.704(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Te3 O11 Te3 167.72(18) 1_545 . . 2_656 ?
O8 Te3 O11 Mo2 1.20(12) 1_545 . . 2_646 ?
O8 Mo2 O12 Te3 -65.5(3) 2_646 . . . ?
O12 Te3 O11 Te3 -17.10(18) . . . 2_656 ?
O12 Te3 O11 Mo2 176.39(14) . . . 2_646 ?
O9 Te4 O8 Te3 -130.49(16) . . . 1_565 ?
O9 Te4 O8 Mo2 24.4(2) . . . 2_656 ?
O9 Mo2 O12 Te3 -34.6(6) 2_656 . . . ?
O10 Te3 O11 Te3 78.54(17) . . . 2_656 ?
O10 Te3 O11 Mo2 -87.97(14) . . . 2_646 ?
O10 Te4 O8 Te3 -31.86(18) . . . 1_565 ?
O10 Te4 O8 Mo2 123.06(19) . . . 2_656 ?
O5 Te1 O4 Te1 -9.25(18) . . . 2_645 ?
O5 Te1 O4 Mo1 179.20(14) . . . 2_655 ?
O11 Te3 O11 Te3 -107.5(2) 2_646 . . 2_656 ?
O11 Te3 O11 Mo2 85.95(8) 2_646 . . 2_646 ?
O11 Mo2 O12 Te3 8.8(3) 2_656 . . . ?
O4 Te1 O4 Te1 -103.7(2) 2_655 . . 2_645 ?
O4 Te1 O4 Mo1 84.73(8) 2_655 . . 2_655 ?
O3 Te1 O4 Te1 84.44(17) . . . 2_645 ?
O3 Te1 O4 Mo1 -87.11(14) . . . 2_655 ?
O3 Te2 O2 Te1 -35.07(18) . . . 1_545 ?
O3 Te2 O2 Mo1 131.2(2) . . . 2_645 ?
O3 Te2 O1 Mo1 -5.6(3) . . . 2_655 ?
O2 Te1 O4 Te1 173.99(19) 1_565 . . 2_645 ?
O2 Te1 O4 Mo1 2.43(12) 1_565 . . 2_655 ?
O2 Te2 O1 Mo1 92.7(2) . . . 2_655 ?
O1 Te2 O2 Te1 -134.45(16) . . . 1_545 ?
O1 Te2 O2 Mo1 31.8(2) . . . 2_645 ?
O14 Mo2 O12 Te3 -157.5(3) . . . . ?
O13 Mo2 O12 Te3 98.7(3) . . . . ?
