Neutral and cationic ruthenium hydrotris(pyrazolyl)borate derivatives containing bulky monodentate phosphines. Crystal structures of [RuTp(H2O)(PPri2Me)2][CF3SO3]·EtOH and [RuTp(N2)(PEt3)2][BPh4]
Tenorio, Miguel A. Jiménez; Jiménez Tenorio, Manuel; Puerta, M. Carmen; Valerga, Pedro; Journal of the Chemical Society, Dalton Transactions  (1998) 3601–; doi:10.1039/a804866e

data_7028050
_publ_contact_author
;
 M.Carmen Puerta
 Departamento de Ciencia de Materiales e Ingenieria Metalurgica y Quimica
 Inorganica. Facultad de Ciencias. Universidad de Cadiz.
 Apartado 40.  Puerto Real 11510. Spain.
;
_publ_section_title
;
 Neutral and cationic ruthenium hydrotris(pyrazolyl)borate derivatives
 containing bulky monodentate phosphines. Crystal structures of
 [RuTp(H2O)(PPri2Me)2][CF3SO3]&#x00B7;EtOH and [RuTp(N2)(PEt3)2][BPh4]
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3601
_journal_paper_doi               10.1039/a804866e
_journal_year                    1998
_chemical_formula_sum            'C45 H60 B2 N8 P2 Ru'
_chemical_formula_weight         897.66
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Thu Apr  2 15:38:54 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.908(4)
_cell_length_b                   22.077(6)
_cell_length_c                   13.204(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290.2
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      12.6
_cell_volume                     4637(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      290.2
_diffrn_measurement_device       AFC6S
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.03927
_diffrn_orient_matrix_UB_12      0.03535
_diffrn_orient_matrix_UB_13      0.00212
_diffrn_orient_matrix_UB_21      -0.04889
_diffrn_orient_matrix_UB_22      0.02831
_diffrn_orient_matrix_UB_23      -0.00511
_diffrn_orient_matrix_UB_31      -0.00441
_diffrn_orient_matrix_UB_32      0.00092
_diffrn_orient_matrix_UB_33      0.07553
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_number            3754
_diffrn_reflns_theta_max         25.05
_diffrn_standards_decay_%        1.43
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1880.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.220
_refine_diff_density_max         -0.43
_refine_diff_density_min         0.56
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.245
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0658
_refine_ls_shift/esd_max         1.9177
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0768
_reflns_number_observed          1998
_reflns_number_total             3754
_reflns_observed_criterion       3.00
_cod_data_source_file            e804866sup1.cif
_cod_data_source_block           '[Ru(Tp)(N2)(PEt3)2]BPh4'
_cod_original_cell_volume        4637(2)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C45 H60 B2 N8 P2 Ru '
_cod_database_code               7028050