A series of ruthenium(ii) complexes containing the bulky, functionalized trialkylphosphines tBu2PCH2XC6H5 as ligands
Jung, Stefan; Ilg, Kerstin; Brandt, Carsten D.; Wolf, Justin; Werner, Helmut; Journal of the Chemical Society, Dalton Transactions  (2002) 318–; doi:10.1039/b106243n

data_7702689
_publ_section_title
;
 A series of ruthenium(ii) complexes containing the bulky, functionalized
 trialkylphosphines tBu2PCH2XC6H5 as ligands
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              318
_journal_paper_doi               10.1039/b106243n
_journal_year                    2002
_chemical_formula_sum            'C33 H55 Cl O3 P2 Ru'
_chemical_formula_weight         698.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.57(3)
_cell_angle_beta                 68.26(3)
_cell_angle_gamma                82.44(3)
_cell_formula_units_Z            2
_cell_length_a                   11.676(2)
_cell_length_b                   12.255(3)
_cell_length_c                   13.537(3)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.23
_cell_volume                     1765.1(8)
_computing_cell_refinement       'IPDS (STOE)'
_computing_data_collection       'IPDS (STOE)'
_computing_data_reduction        'IPDS (STOE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'IPDS (STOE)'
_diffrn_measurement_method       'IPDS (STOE)'
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.924
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0000(8)
_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_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          2.207
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1062P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                4320
_reflns_number_total             5845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106243n.txt
_cod_data_source_block           sj1cb
_cod_original_cell_volume        1765.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702689