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_7011839
_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 Cl4 Ru2 '
_chemical_formula_sum            'C36 H60 Cl4 Ru2'
_chemical_formula_weight         836.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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 September 1994
Cif edited by Tony Willis (hence e-mail address) for Martin Bennett Mar 2002
2002-03-20  passes checkcif with minor warnings.

Rigaku AFC6R diffractometer with extended arm and 
evacuated collimator and beam tunnel.
Data cannot be collected beyond \y 60 deg in this configuration.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.99(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.900(2)
_cell_length_b                   9.566(3)
_cell_length_c                   18.439(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      49.7
_cell_measurement_theta_min      32.2
_cell_volume                     1880.7(8)
_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_details
;      
Rigaku AFC6R diffractometer with extended arm and 
evacuated collimator and beam tunnel.
Data cannot be collected beyond \y 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03099
_diffrn_orient_matrix_UB_12      0.00100
_diffrn_orient_matrix_UB_13      0.04738
_diffrn_orient_matrix_UB_21      0.08730
_diffrn_orient_matrix_UB_22      0.01765
_diffrn_orient_matrix_UB_23      0.02830
_diffrn_orient_matrix_UB_31      -0.01466
_diffrn_orient_matrix_UB_32      0.10303
_diffrn_orient_matrix_UB_33      -0.00531
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.05261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3179
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        60.
_diffrn_reflns_theta_max         60.10
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        -0.26
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.285
_exptl_absorpt_correction_T_max  .476
_exptl_absorpt_correction_T_min  .184
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.89
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                1953
_reflns_number_total             2803
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b204875m.txt
_cod_data_source_block           rxb7
_cod_original_cell_volume        1880.7(7)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C36 H60 Cl4 Ru2 '
_cod_database_code               7011839