Synthesis and Reactivity of Cyclopentadienyl Ruthenium(II) Complexes with Tris(alkylthio)benzenes: Transformation between Dinuclear and Sandwich-Type Complexes
Fan, Rong; Sumitani, Ryo; Mochida, Tomoyuki; ACS Omega  (2020) –; doi:10.1021/acsomega.9b04272

data_4517353
_publ_section_title
;
 Synthesis and Reactivity of Cyclopentadienyl Ruthenium(II) Complexes with
 Tris(alkylthio)benzenes: Transformation between Dinuclear and
 Sandwich-Type Complexes
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.9b04272
_journal_year                    2020
_chemical_formula_sum            'C20 H29 F6 P Ru S3'
_chemical_formula_weight         611.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.815(2)
_cell_length_b                   40.483(4)
_cell_length_c                   10.9637(11)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    90.(2)
_cell_measurement_theta_max      28.9546
_cell_measurement_theta_min      2.5692
_cell_volume                     9682.4(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi an_diffrn_radiation_type'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55521
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear light white'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4960
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.131
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.429
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.484(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         21021
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+4.7029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                20367
_reflns_number_total             21021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1a-PF6.cif
_cod_data_source_block           RuSC3_3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        9682.4(17)
_cod_database_code               4517353
_shelx_res_checksum              8127
_shelx_hkl_checksum              44911