[{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_7703051
_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            'C45 H93 Ag2 Mo8 N9 O27'
_chemical_formula_weight         2175.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                88.636(3)
_cell_angle_beta                 74.794(4)
_cell_angle_gamma                68.719(4)
_cell_formula_units_Z            2
_cell_length_a                   13.0475(5)
_cell_length_b                   16.5992(6)
_cell_length_c                   17.9506(7)
_cell_measurement_reflns_used    6853
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.1640
_cell_measurement_theta_min      3.4760
_cell_volume                     3484.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       '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 0.997
_diffrn_measured_fraction_theta_max 0.824
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.1062
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31154
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.560
_diffrn_reflns_theta_min         3.292
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95383
_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            yellow-orange
_exptl_crystal_density_diffrn    2.073
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.511
_refine_diff_density_min         -2.104
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         16091
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9159
_reflns_number_total             16091
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9dt04043a2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7703041--7703051.cif.'
_cod_database_code               7703051
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.752
_shelx_estimated_absorpt_t_max   0.889
_shelx_res_checksum              12663