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_7720735
_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         'Mg Mo4 O18 Te2, 2(H4 N)'
_chemical_formula_sum            'H8 Mg Mo4 N2 O18 Te2'
_chemical_formula_weight         987.35
_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   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2026-01-19 deposited with the CCDC.	2026-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.014(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5489(5)
_cell_length_b                   10.6993(5)
_cell_length_c                   7.6411(4)
_cell_measurement_reflns_used    3617
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2540
_cell_measurement_theta_min      2.1280
_cell_volume                     815.36(7)
_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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_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    -74.00 107.00   0.50    5.27    --   20.00  54.00 150.00  362
  2  \w    -74.00  65.00   0.50    5.27    --   20.00  54.00   0.00  278
  3  \w    -72.00 -43.00   0.50    5.27    --   20.00  54.00-120.00   58
  4  \w     25.00  50.00   0.50    5.27    --   20.00  54.00-120.00   50
  5  \w     75.00 100.00   0.50    5.27    --   20.00  54.00-120.00   50
  6  \w     34.00  59.00   0.50    5.27    --   20.00  54.00-180.00   50
  7  \w    -34.00  -2.00   0.50    5.27    --   20.00  54.00 -60.00   64
;
_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      -0.0361908000
_diffrn_orient_matrix_UB_12      0.0117398000
_diffrn_orient_matrix_UB_13      -0.0944415000
_diffrn_orient_matrix_UB_21      -0.0307127000
_diffrn_orient_matrix_UB_22      -0.0595675000
_diffrn_orient_matrix_UB_23      -0.0071219000
_diffrn_orient_matrix_UB_31      -0.0529915000
_diffrn_orient_matrix_UB_32      0.0265878000
_diffrn_orient_matrix_UB_33      0.0257749000
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5795
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.792
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77957
_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_density_diffrn    4.022
_exptl_crystal_description       Block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.469
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0264
_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/[\s^2^(Fo^2^)+(0.0290P)^2^+4.0066P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0655
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1811
_reflns_number_total             2007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00289g2.cif
_cod_data_source_block           0430_j7(r)
_cod_depositor_comments
'Adding full bibliography for 7720735--7720736.cif.'
_cod_original_cell_volume        815.35(7)
_cod_database_code               7720735
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Te Mo O N Mg F Li '
_olex2_refinement_description
;
1.a Riding coordinates:
 N1(H1A,H1B,H1C), N1(H1D)
;
_shelx_res_checksum              9528
_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 1.202
_oxdiff_exptl_absorpt_empirical_full_min 0.892