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_4322090
_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         'C39 H41 B9 O P2 Ru'
_chemical_formula_structural     '[Ru(CO)(PPh~3~)~2~(\h^5^-7,8-C~2~B~9~H~11~)]'
_chemical_formula_sum            'C39 H41 B9 O P2 Ru'
_chemical_formula_weight         786.02
_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                 91.633(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3868(10)
_cell_length_b                   15.789(2)
_cell_length_c                   22.848(3)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5
_cell_volume                     3745.5(8)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995)'
_computing_publication_material  'SHELXTL (Siemens, 1995)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995)'
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 60
_diffrn_measurement_device       'Siemens SMART CCD Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20729
_diffrn_reflns_theta_full        49.42
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.982
_refine_ls_goodness_of_fit_obs   1.033
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_restrained_S_obs      1.033
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Max(Fo^2^+2Fc^2^))/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0952
_refine_ls_wR_factor_obs         0.0681
_reflns_number_observed          5934
_reflns_number_total             8431
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990057q_2.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0305P)^2^] where P=(Max(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^)+(0.0305P)^2^] where P=(Max(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 21/n'
_cod_database_code               4322090