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_7242901
_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 H54 Na4 O48.95 Ru2 W8'
_chemical_formula_weight         2746.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 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
;
2020-12-14 deposited with the CCDC.	2021-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.080(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5086(8)
_cell_length_b                   17.1615(7)
_cell_length_c                   17.3902(8)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3820
_cell_measurement_theta_min      3.9840
_cell_volume                     6111.8(4)
_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      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.839
_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  0.0344
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15633
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.530
_diffrn_reflns_theta_min         3.338
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31514
_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
_exptl_crystal_density_diffrn    2.985
_exptl_crystal_description       prism
_exptl_crystal_F_000             4966
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.910
_refine_diff_density_min         -2.541
_refine_diff_density_rms         0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0406P)^2^+99.4997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5973
_reflns_number_total             7178
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1ce00319d3.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7242899--7242903.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7242901
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.089
_shelx_estimated_absorpt_t_max   0.305
_shelx_res_checksum              31732