The Square Pyramidal Hydride Cation [RuH(dcpe)2]+, dcpe = Bis(dicyclohexylphosphino)ethane. Structures of [RuH(dcpe)2]+[BPh4]-and of the Zwitterionic {(η6-C6H5)BPh3}RuH(dcpe)
Rainer F. Winter; Fridmann M. Hornung; Inorganic Chemistry 36 (1997) 6197–6204; doi:10.1021/ic970583m

data_4323752
_publ_contact_author
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     Dr. Rainer Winter
     Department of Inorganic Chemistry
     University of Stuttgart
     Pfaffenwaldring 55
     D-70550 Stuttgart
     Germany
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_publ_contact_author_email       winter@anorg55.chemie.uni-stuttgart.de
_publ_contact_author_phone       '049 711 685-4193'
_publ_section_title
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 The Square Pyramidal Hydride Cation [RuH(dcpe)2]+, dcpe =
 Bis(dicyclohexylphosphino)ethane. Structures of [RuH(dcpe)2]+[BPh4]-and
 of the Zwitterionic {(\h6-C6H5)BPh3}RuH(dcpe)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6197
_journal_page_last               6204
_journal_paper_doi               10.1021/ic970583m
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C50 H70 B Cl P2 Ru'
_chemical_formula_weight         886.34
_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                 107.60
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.321(5)
_cell_length_b                   19.716(7)
_cell_length_c                   17.100(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4602(3)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus X-Disk'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(3)
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10434
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.501
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.482
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.086
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9682
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.158
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_obs          0.0648
_refine_ls_shift/esd_max         0.156
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+12.0692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1873
_refine_ls_wR_factor_obs         0.1639
_reflns_number_observed          8079
_reflns_number_total             10046
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970583m_2.cif
_cod_data_source_block           Ru2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+12.0692P] 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^)+(0.0811P)^2^+12.0692P] 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        4602.2(27)
_cod_database_code               4323752