Unusual π‒π interactions directed by the [{(C6H6)Ru}2W8O30(OH)2]6− hybrid anion
Mukhacheva, Anna A.; Komarov, Vladislav Yu.; Kokovkin, Vasily V.; Novikov, Alexander S.; Abramov, Pavel A.; Sokolov, Maxim N.; CrystEngComm 23 (2021) 4125–4135; doi:10.1039/D1CE00319D

data_7242902
_publ_section_title
;
 Unusual \p--\p interactions directed by the
 [{(C6H6)Ru}2W8O30(OH)2]6&#x2212; hybrid anion
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4125
_journal_page_last               4135
_journal_paper_doi               10.1039/D1CE00319D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C12 H12 Na0.5 O38.7 Ru2 W8'
_chemical_formula_weight         2459.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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
;
2021-02-19 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.3540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.1881(7)
_cell_length_b                   18.2571(6)
_cell_length_c                   16.5476(6)
_cell_measurement_reflns_used    8385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3277
_cell_measurement_theta_min      2.2310
_cell_volume                     5959.9(3)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_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      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \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  0.0883
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29760
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.943
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.741
_exptl_crystal_description       block
_exptl_crystal_F_000             4316
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.082
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.344
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1518
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4039
_reflns_number_total             6095
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1ce00319d3.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7242899--7242903.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H12 Na0.50 O38.70 Ru2 W8'
_cod_database_code               7242902
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.264
_shelx_estimated_absorpt_t_max   0.355
_shelx_res_checksum              71597