Stratified sulfatometallates: unlocking a new dimension in sulfatomolybdates.
Wessels, Vivien; Baldauf, Jasper Arne; Pöttgen, Rainer; Höppe, Henning A; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3723–3732; doi:10.1039/d5dt03061g

data_7720144
_publ_section_title
;
 Stratified sulfatometallates: unlocking a new dimension in
 sulfatomolybdates.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3723
_journal_page_last               3732
_journal_paper_doi               10.1039/d5dt03061g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'Mo Na2 O10 S2'
_chemical_formula_weight         366
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_ssg_name            P21/n(\a0\g)00
_symmetry_cell_setting           monoclinic
_audit_update_record
;
2025-12-22 deposited with the CCDC.	2026-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.6106(2)
_cell_length_b                   16.6905(3)
_cell_length_c                   7.8176(4)
_cell_measurement_reflns_used    65377
_cell_measurement_temperature    293
_cell_measurement_theta_max      31.66
_cell_measurement_theta_min      2.34
_cell_modulation_dimension       1
_cell_volume                     1645.43(9)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'D8 Venture Bruker'
_diffrn_measurement_method       'generic phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            65377
_diffrn_reflns_theta_full        31.66
_diffrn_reflns_theta_max         31.66
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.7234
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of G\"ottingen, Germany.)
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    2.9551
_exptl_crystal_description       block
_exptl_crystal_F_000             1409
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.01
_refine_diff_density_min         -1.28
_refine_ls_extinction_coef       0.0044(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_goodness_of_fit_gt    2.1473
_refine_ls_goodness_of_fit_ref   1.8436
_refine_ls_number_constraints    0
_refine_ls_number_parameters     649
_refine_ls_number_reflns         15465
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1690
_reflns_number_gt                7868
_reflns_number_total             15465
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt03061g2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7720142--7720144.cif.
;
_cod_original_formula_sum        'Mo1 Na2 O10 S2'
_cod_database_code               7720144