Studies with the Ruthenacarborane Complex [Ru(CO)(PPh3)(THF)(η5-7,8-C2B9H11)]: Reactions with Terminal Alkynes†
Du, Shaowu; Ellis, Dianne D.; Jelliss, Paul A.; Kautz, Jason A.; Malget, John M.; Stone, F. Gordon A.; Organometallics 19 (2000) 1983–; doi:10.1021/om000018i

data_4077464
_publ_section_title
;
 Studies with the Ruthenacarborane Complex
 [Ru(CO)(PPh3)(THF)(\h5-7,8-C2B9H11)]:&#x00A0; Reactions with Terminal
 Alkynes&#x2020;
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              1983
_journal_paper_doi               10.1021/om000018i
_journal_volume                  19
_journal_year                    2000
_chemical_formula_moiety         'C29.50 H47 B9 Cl I N O P Ru'
_chemical_formula_structural
;'[N(C~2~H~5~)~4~][Ru(CO)(PPh~3~)I(\h^5^-7,8-C~2~B~9~H~11~)].0.5(CH~2~Cl~2~)'

;
_chemical_formula_sum            'C29.5 H47 B9 Cl I N O P Ru'
_chemical_formula_weight         823.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.392(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1874(23)
_cell_length_b                   29.2144(16)
_cell_length_c                   13.2192(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      13.3
_cell_volume                     3810.8(10)
_computing_cell_refinement       'Enraf-Nonius CAD4 (1989)'
_computing_data_collection       'Enraf-Nonius CAD4 (1989)'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Bruker, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'ENRAF NONIUS'
_diffrn_measurement_method       '\w-2\q scans'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_refln_scan_width         1.15
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6944
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.78882
_exptl_absorpt_correction_T_min  0.64682
_exptl_absorpt_correction_type   'semi empirical using \y scans'
_exptl_absorpt_process_details   'applied with SHELXTL version 5.03'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00016(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_obs          0.0388
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+7.4759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                5114
_reflns_number_total             6554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000018i.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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^)+(0.0278P)^2^+7.4759P] 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^)+(0.0278P)^2^+7.4759P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_original_formula_sum        'C29.50 H47 B9 Cl I N O P Ru'
_cod_database_code               4077464