A new class of tethered-arene ruthenium(II) complexes with pendant P and C donor atoms: synthesis of eta6:eta1:eta1 phosphonio-azabutadienyl ruthenabicycles via allenylidene intermediates.
Cadierno, Victorio; Díez, Josefina; García-Alvarez, Joaquín; Gimeno, José; Chemical communications (Cambridge, England)  (2004) 1820–1821; doi:10.1039/b404971c

data_7113373
_publ_section_title
;
 A new class of tethered-arene ruthenium(II) complexes with pendant P and
 C donor atoms: synthesis of eta6:eta1:eta1 phosphonio-azabutadienyl
 ruthenabicycles via allenylidene intermediates.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1820
_journal_page_last               1821
_journal_paper_doi               10.1039/b404971c
_journal_year                    2004
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C48 H32 Cl F3 N3 P2 Ru, F6 Sb'
_chemical_formula_sum            'C48 H32 Cl F9 N3 P2 Ru Sb'
_chemical_formula_weight         1141.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.306(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.587(7)
_cell_length_b                   12.430(2)
_cell_length_c                   20.522(4)
_cell_measurement_reflns_used    5627
_cell_measurement_temperature    200(2)
_cell_volume                     8973(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowki & Minor 1997)'
_computing_data_collection       'Collet (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-99 (Beurskens, 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       '95 mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_av_sigmaI/netI    0.1116
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            54554
_diffrn_reflns_theta_full        58.87
_diffrn_reflns_theta_max         58.87
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.392
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.3752
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XABS2 (Parkin S, Moezzi B & Hope H,1995)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         5843
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                3478
_reflns_number_total             5843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b404971c.txt
_cod_data_source_block           vcm300
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7113373