Cyclopentadienyl Ligand Effects on Enthalpies of Protonation of the Ru-Ru Bond in Cp'2Ru2(CO)4 Complexes
Chip Nataro; Leonard M. Thomas; Robert J. Angelici; Inorganic Chemistry 36 (1997) 6000–6008; doi:10.1021/ic970181e

data_4323718
_publ_contact_author
;Prof. Robert J. Angelici
Department of Chemistry
Iowa State University
Ames, IA 50011
;
_publ_contact_author_email       angelici@iastate.edu
_publ_contact_author_fax         515-293-0105
_publ_contact_author_phone       515-294-2603
_publ_section_title
;
 Cyclopentadienyl Ligand Effects on Enthalpies of Protonation of the Ru-Ru
 Bond in Cp'2Ru2(CO)4 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6000
_journal_page_last               6008
_journal_paper_doi               10.1021/ic970181e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_moiety         'C14 H11 O4 Ru2, C F3 S O3'
_chemical_formula_sum            'C15 H11 F3 O7 Ru2 S'
_chemical_formula_weight         594.44
_chemical_name_systematic
;
[biscyclopentadienyldiruthenium tetracarbonyl(\m-hydride)](trifloromethyl 
sulfonate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.399(3)
_cell_length_b                   16.128(3)
_cell_length_c                   16.045(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.353
_cell_measurement_theta_min      28.128
_cell_volume                     3714.0(13)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'ICE (Jacobson, 1994)'
_computing_molecular_graphics    'SHELXTL-PLUS V4.0 (Siemens, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PLUS V4.0 (Siemens, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4RA'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6319
_diffrn_reflns_theta_max         56.79
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        7
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.852
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'Karacher, 1981'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'triangular plate'
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.598
_refine_diff_density_min         -2.247
_refine_diff_density_rms         0.221
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.180
_refine_ls_goodness_of_fit_obs   1.214
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.225
_refine_ls_restrained_S_obs      1.213
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_obs          0.0758
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0547P)^2^+114.6911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2000
_refine_ls_wR_factor_obs         0.1839
_reflns_number_observed          4339
_reflns_number_total             4976
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970181e_2.cif
_cod_data_source_block           2H+CF3SO3
_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 'calc w=1/[s^2^(Fo^2^)+(
0.0547P)^2^+114.6911P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+( 0.0547P)^2^+114.6911P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3714.0(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4323718