Tubular polyoxoanion [(SeMo6O21)2(C2O4)3]10− and its transformations
Pantyukhina, Valeria S.; Volchek, Victoria V.; Komarov, Vladislav Yu.; Korolkov, Ilya V.; Kokovkin, Vasily V.; Kompankov, Nikolay B.; Abramov, Pavel A.; Sokolov, Maxim N.; New Journal of Chemistry 45 (2021) 6745–6752; doi:10.1039/D1NJ00421B

data_7060451
_publ_section_title
;
 Tubular polyoxoanion [(SeMo6O21)2(C2O4)3]10&#x2212; and its
 transformations
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6745
_journal_page_last               6752
_journal_paper_doi               10.1039/D1NJ00421B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C6 H42.2 Mo12 N Na10 O77.6 Se2'
_chemical_formula_weight         2909.31
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6045(2)
_cell_length_b                   20.8678(3)
_cell_length_c                   19.2934(3)
_cell_measurement_reflns_used    17060
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.2950
_cell_measurement_theta_min      3.5220
_cell_volume                     6603.37(16)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.443
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.926
_exptl_crystal_description       block
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         15700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0293P)^2^+34.3544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13311
_reflns_number_total             15700
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1nj00421b2.cif
_cod_data_source_block           Mo6Se_1
_cod_depositor_comments
'Adding full bibliography for 7060451--7060453.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H42.20 Mo12 N Na10 O77.60 Se2'
_cod_database_code               7060451
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.621
_shelx_res_checksum              25538
_shelx_hkl_checksum              46116