Synthesis, Structure, and Fluxional Behavior of Bis(cyclooctatetraene)ruthenium(0) and Its Derivatives
Bennett, Martin A.; Neumann, Horst; Willis, Anthony C.; Ballantini, Valter; Pertici, Paolo; Mann, Brian E.; Organometallics 16 (1997) 2868–; doi:10.1021/om970065j

data_4078368
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Synthesis, Structure, and Fluxional Behavior of
 Bis(cyclooctatetraene)ruthenium(0) and Its Derivatives
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2868
_journal_paper_doi               10.1021/om970065j
_journal_volume                  16
_journal_year                    1997
_chemical_formula_moiety         'C16 H16 Ru '
_chemical_formula_sum            'C16 H16 Ru'
_chemical_formula_weight         309.37
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             1996-11-19
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.067(2)
_cell_length_b                   12.359(2)
_cell_length_c                   16.760(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      18.2
_cell_volume                     2499.5(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.08123
_diffrn_orient_matrix_UB_12      -0.01042
_diffrn_orient_matrix_UB_13      0.00895
_diffrn_orient_matrix_UB_21      0.01539
_diffrn_orient_matrix_UB_22      0.06964
_diffrn_orient_matrix_UB_23      -0.02828
_diffrn_orient_matrix_UB_31      -0.00564
_diffrn_orient_matrix_UB_32      0.03984
_diffrn_orient_matrix_UB_33      0.05177
_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  0.00000
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3266
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        -0.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lens-shape
_exptl_crystal_F_000             1248.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.928
_refine_ls_goodness_of_fit_obs   2.481
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.0090
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0724
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          1442
_reflns_number_total             3266
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om970065j.cif
_cod_data_source_block           Horst's_Ru_(C8H2)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2499.6(6)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C16 H16 Ru '
_cod_database_code               4078368