Synthesis of the Metal-Containing Dinitrile Ligandtrans-[Ru(CNtBu)2{(PPh2)2CCN}2] as a Precursor of Polymetallic Species†
Mosquera, Marta E. G.; Ruiz, Javier; Riera, Víctor; García-Granda, Santiago; Díaz, M. R.; Bois, Claudette; Organometallics 20 (2001) 3821–; doi:10.1021/om010243f

data_4077331
_publ_section_title
;
 Synthesis of the Metal-Containing Dinitrile
 Ligandtrans-[Ru(CNtBu)2{(PPh2)2CCN}2] as a Precursor of Polymetallic
 Species&#x2020;
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              3821
_journal_paper_doi               10.1021/om010243f
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'C98 H88 Au2 N4 P6 Ru, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C100 H92 Au2 Cl4 F12 N4 P8 Ru'
_chemical_formula_weight         2462.34
_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                86.12(7)
_cell_angle_beta                 81.26(4)
_cell_angle_gamma                86.62(7)
_cell_formula_units_Z            1
_cell_length_a                   13.329(5)
_cell_length_b                   13.899(5)
_cell_length_c                   13.969(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2548.9(18)
_computing_cell_refinement       'CRYSDA (Beurskens et al, 1992)'
_computing_data_collection
;
 Nonius CAD-4 Diffractometer Control Software. Data collection with
profile
analysis over all refelctions (Lehmen and Larsen, 1974; Grant and Gable,

1978)
;
_computing_data_reduction        'THE REFLEX (local program)'
_computing_molecular_graphics
;
 EUCLID (Speck, 1982)
;
_computing_publication_material
;
 All calculations are made at the University of Oviedo on the Scientific

Computer Centre and X-Ray group ALPHA/AXP-compututer
;
_computing_structure_refinement
;
 Anisotropic least-square carried out with  SHELXS-97 (Sheldrick, 1997).

 Geometric calculations made with PARST (Nardelli, 1983).
;
_computing_structure_solution
;
 Direct Methods using SHELXS97 (Sheldrick,1997).
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1680
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9377
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        3.59
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.615
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
XABS2(Parkin, Moezzi and Hope, 1995)
;
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1218
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.350
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1755
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1074P)^2^+1.7526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.2062
_reflns_number_gt                4521
_reflns_number_total             8971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010243f.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2548.9(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077331