Hetero-binuclear complexes containing a Ru0→Mn+ bond bridged by P,N-phosphine ligands: convenient synthesis of tridentate organometallic trans-Ru(CO)3(L)2(L=phosphine bearing an N-donor substituent) ligands
Hai-Bin Song; Zheng-Zhi Zhang; Thomas C. W. Mak; New J. Chem. 26 (2002) 113–119; doi:10.1039/b108287f

data_7050716
_publ_section_title
;
 Hetero-binuclear complexes containing a Ru0\\rightarrow Mn+ bond
 bridged by P,N-phosphine ligands: convenient synthesis of tridentate
 organometallic trans-Ru(CO)3(L)2(L=phosphine bearing an N-donor
 substituent) ligands
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              113
_journal_page_last               119
_journal_paper_doi               10.1039/b108287f
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C36.5 H41 Cl3 N2 O4 P2 Ru'
_chemical_formula_weight         841.07
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.928(2)
_cell_length_b                   20.928(2)
_cell_length_c                   17.798(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7795(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.760
_diffrn_measured_fraction_theta_max 0.760
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0757P)^2^+8.2071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                1910
_reflns_number_total             2914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108287f.txt
_cod_data_source_block           compound62
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-Scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_original_formula_sum        'C36.50 H41 Cl3 N2 O4 P2 Ru'
_cod_database_code               7050716