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_4323717
_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         'C15 H11 O4 Ru2,C F3 S O3'
_chemical_formula_sum            'C16 H11 F3 O7 Ru2 S'
_chemical_formula_weight         606.45
_chemical_name_systematic
;
[(biscyclopentadienylmethane)diruthenium tetracarbonyl(/m-hydride)]
[trifluoromethylsulfonate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   30.709(4)
_cell_length_b                   10.3740(10)
_cell_length_c                   12.696(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.313
_cell_measurement_theta_min      8.723
_cell_volume                     3733.5(9)
_computing_cell_refinement       'CAD4 V5.0 (Enraf-Nonius, 198 )'
_computing_data_collection       'CAD4 V5.0 (Enraf-Nonius, 198 )'
_computing_data_reduction        'SHELXTL-PLUS V4.0 (Siemens, 1990)'
_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       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6689
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  0.9942
_exptl_absorpt_correction_T_min  0.8163
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   SHELXTL
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.039
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+6.2050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1139
_refine_ls_wR_factor_obs         0.0984
_reflns_number_observed          2204
_reflns_number_total             3286
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970181e_1.cif
_cod_data_source_block           6H+CF3SO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+6.2050P] 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^)+(0.0563P)^2^+6.2050P] 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        3733.5(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4323717