Syntheses and Molecular Structure of Some Rh and Ru Complexes with the Chelating Diphenyl (2-Pyridyl)phosphine Ligand
Wajda-Hermanowicz, Katarzyna; Ciunik, Zbigniew; Kochel, Andrzej; Inorganic Chemistry 45 (2006) 3369–3377; doi:10.1021/ic051442k

data_4331709
_publ_section_title
;
 Syntheses and Molecular Structure of Some Rh and Ru Complexes with the
 Chelating Diphenyl (2-Pyridyl)phosphine Ligand
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3369
_journal_page_last               3377
_journal_paper_doi               10.1021/ic051442k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C53 H44 Cl8 N3 P3 Ru'
_chemical_formula_weight         1200.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                67.72(3)
_cell_angle_beta                 85.64(3)
_cell_angle_gamma                76.35(3)
_cell_formula_units_Z            2
_cell_length_a                   11.781(2)
_cell_length_b                   15.449(3)
_cell_length_c                   17.961(4)
_cell_measurement_reflns_used    4500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.88
_cell_volume                     2939.2(12)
_computing_cell_refinement       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_collection       'Oxford Diffraction (Poland) Sp. z o.o'
_computing_data_reduction        'Oxford Diffraction (Poland) Sp. z o.o'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Brucker AXS 1999'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM4CCD'
_diffrn_measurement_method       '\o scan'
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.1003
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38268
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9290
_exptl_absorpt_correction_T_min  0.8961
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Instruction, Oxford Diffraction,Poland Sp. z o.o'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         12798
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0646P)^2^+14.9205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1948
_reflns_number_gt                9665
_reflns_number_total             12798
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051442ksup4.cif
_cod_data_source_block           6
_cod_original_cell_volume        2939.2(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331709