The Reagent [K(18-crown-6)][RuH(PPh3)2(η5-7,8-C2B9H11)] as a Precursor to New Ruthenacarborane Complexes
Dianne D. Ellis; Samantha M. Couchman; John C. Jeffery; John M. Malget; F. Gordon A. Stone; Inorganic Chemistry 38 (1999) 2981–2988; doi:10.1021/ic990057q

data_4322089
_publ_contact_author_address
; Department of Chemistry
  Baylor University
  PO Box 97348
  Waco
  TX, 76798-7348
;
_publ_contact_author_email       Gordon_Stone@bearmail.baylor.edu
_publ_contact_author_fax         '(254) 710 2403'
_publ_contact_author_name        'Prof. F. Gordon A. Stone'
_publ_contact_author_phone       '(254) 710 4427'
_publ_section_title
;
 The Reagent [K(18-crown-6)][RuH(PPh3)2(\h5-7,8-C2B9H11)] as a Precursor
 to New Ruthenacarborane Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2981
_journal_page_last               2988
_journal_paper_doi               10.1021/ic990057q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C40 H44 B9 Cl2 Cu O P2 Ru'
_chemical_formula_structural
'[RuCu(\m-H)(\h^5^-C~2~B~9~H~11~)(CO)(PPh~3~)~2~].CH~2~Cl~2~'
_chemical_formula_sum            'C40 H44 B9 Cl2 Cu O P2 Ru'
_chemical_formula_weight         935.49
_chemical_name_systematic
; 
 ? 
;
_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                 110.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.996(5)
_cell_length_b                   13.440(3)
_cell_length_c                   19.689(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      4
_cell_volume                     4463(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'XCAD4 Siemens Software (Harms, 1993)'
_computing_molecular_graphics    'XP in SHELXTL-PC (Siemens, 1995)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Siemens, 1995)'
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4202
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.79253
_exptl_absorpt_correction_T_min  0.64138
_exptl_absorpt_correction_type   'semi-empirical using \y scans'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.136
_refine_ls_goodness_of_fit_obs   1.284
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.138
_refine_ls_restrained_S_obs      1.287
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_obs          0.0622
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+3.0841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1354
_refine_ls_wR_factor_obs         0.1203
_reflns_number_observed          2680
_reflns_number_total             4039
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990057q_1.cif
_cod_data_source_block           7b
_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^)+(0.0494P)^2^+3.0841P] 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^)+(0.0494P)^2^+3.0841P] 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        4463.1(21)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4322089