Synthesis, structures and dynamic NMR spectra of ??6-hexaethylbenzene complexes of ruthenium(0) and ruthenium(ii)
Baldwin, Richard; Bennett, Martin A.; Hockless, David C. R.; Pertici, Paolo; Verrazzani, Alessandra; Uccello Barretta, Gloria; Marchetti, Fabio; Salvadori, Piero; Journal of the Chemical Society, Dalton Transactions  (2002) 4488–; doi:10.1039/b204875m

data_7011836
_publ_section_title
;
 Synthesis, structures and dynamic NMR spectra of ??6-hexaethylbenzene
 complexes of ruthenium(0) and ruthenium(ii)
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4488
_journal_paper_doi               10.1039/b204875m
_journal_year                    2002
_chemical_formula_moiety         'C36 H60 Cl3 Ru2 +, F6 P -'
_chemical_formula_sum            'C36 H60 Cl3 F6 P Ru2'
_chemical_formula_weight         946.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2002-02-26
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
Refinement by David Hockless
Report by David Hockless Sept 1994
Cif editted by Tony Willis (hence e-mail address) 
for Martin Bennett Mar 2002 2002-03-19  passes checkcif with minor warnings.
;
_cell_angle_alpha                90.97(1)
_cell_angle_beta                 90.56(1)
_cell_angle_gamma                100.89(2)
_cell_formula_units_Z            4
_cell_length_a                   13.913(3)
_cell_length_b                   14.132(3)
_cell_length_c                   21.625(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      16.3
_cell_volume                     4174.3(14)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992) '
;
_diffrn_ambient_temperature      296.2
_diffrn_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00459
_diffrn_orient_matrix_UB_12      -0.05234
_diffrn_orient_matrix_UB_13      -0.03225
_diffrn_orient_matrix_UB_21      -0.00396
_diffrn_orient_matrix_UB_22      0.04786
_diffrn_orient_matrix_UB_23      -0.03304
_diffrn_orient_matrix_UB_31      0.07302
_diffrn_orient_matrix_UB_32      0.01306
_diffrn_orient_matrix_UB_33      -0.00320
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01911
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15431
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .827
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.03
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.99
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10182
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0000|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0300
_reflns_number_gt                10182
_reflns_number_total             14767
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b204875m.txt
_cod_data_source_block           rxb2
_cod_original_cell_volume        4175(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C36 H60 Cl3 F6 P Ru2 '
_cod_database_code               7011836