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_7050714
_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            'C41 H50 Cd I2 N2 O6 P2 Ru'
_chemical_formula_weight         1196.04
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.682(3)
_cell_length_b                   12.739(3)
_cell_length_c                   24.921(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4659.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13197
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  1.037
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0024(2)
_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   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^+0.0758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                6754
_reflns_number_total             7730
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108287f.txt
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        4659.4(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050714