Optical Anisotropy in Mo-Te-O Frameworks Constructed from Distorted MoO₆ and TeO₃ Units
He, Chang-Yuan; Hu, Kun; Zhou, Jing-Yang; Wu, Long; Zhang, Jian-Han; Dalton Transactions  (2026) –; doi:10.1039/D6DT00289G

data_7720736
_publ_section_title
;
 Optical anisotropy in Mo-Te-O frameworks constructed from distorted
 MoO<sub>6</sub> and TeO<sub>3</sub> units.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6085
_journal_page_last               6096
_journal_paper_doi               10.1039/d6dt00289g
_journal_volume                  55
_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  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -69.00 -43.00   0.50   25.96    --   20.00  54.00  30.00   52
  2  \w    -37.00  72.00   0.50   25.96    --   20.00  54.00  30.00  218
  3  \w     76.00 102.00   0.50   25.96    --   20.00  54.00  30.00   52
  4  \w    -70.00 -45.00   0.50   25.96    --   20.00  54.00 150.00   50
  5  \w    -10.00  54.00   0.50   25.96    --   20.00  54.00 150.00  128
  6  \w    -69.00  30.00   0.50   25.96    --   20.00  54.00 -60.00  198
  7  \w     61.00 108.00   0.50   25.96    --   20.00  54.00 -60.00   94
  8  \w    -73.00 -32.00   0.50   25.96    --   20.00  54.00-150.00   82
  9  \w    -18.00   7.00   0.50   25.96    --   20.00  54.00-150.00   50
 10  \w     27.00  58.00   0.50   25.96    --   20.00  54.00 -90.00   62
 11  \w    -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       '\w 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/[\s^2^(Fo^2^)+(0.0100P)^2^+2.5298P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            d6dt00289g2.cif
_cod_data_source_block           20250622-(2)-1
_cod_depositor_comments
'Adding full bibliography for 7720735--7720736.cif.'
_cod_database_code               7720736
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Mo O Se Te Rb Cl'
_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
;
;
_shelx_res_checksum              13325
_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