[{AgL}<sub>2</sub>Mo<sub>8</sub>O<sub>26</sub>]<sup>n-</sup> complexes: a combined experimental and theoretical study.
Chupina, Anastasia V.; Shayapov, Vladimir; Novikov, Alexander S.; Volchek, Victoria V.; Benassi, Enrico; Abramov, Pavel A.; Sokolov, Maxim N.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1522–1530; doi:10.1039/c9dt04043a

data_7703048
_publ_section_title
;
 [{AgL}<sub>2</sub>Mo<sub>8</sub>O<sub>26</sub>]<sup>n-</sup> complexes: a
 combined experimental and theoretical study.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1522
_journal_page_last               1530
_journal_paper_doi               10.1039/c9dt04043a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C48 H94 Ag2 I2 Mo8 N6 O28'
_chemical_formula_weight         2440.35
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-10-15 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.353(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.8249(8)
_cell_length_b                   19.4381(7)
_cell_length_c                   15.3544(9)
_cell_measurement_reflns_used    8922
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.2940
_cell_measurement_theta_min      2.6300
_cell_volume                     3697.4(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
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_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 0.969
_diffrn_measured_fraction_theta_max 0.834
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22107
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.479
_diffrn_reflns_theta_min         1.949
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73665
_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    2.192
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.943
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+9.2040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             8581
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt04043a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7703041--7703051.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7703048
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.548
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              6155