Synthesis of Monosubstituted Cyclopentadienyl Ruthenium Complexes from the Reactions of 6-Substituted Fulvenes with RuHCl(PPh3)3
Tse, Sunny Kai San; Guo, Tongxun; Sung, Herman Ho-Yung; Williams, Ian Duncan; Lin, Zhenyang; Jia, Guochen; Organometallics 28 (2009) 5529–; doi:10.1021/om900527v

data_4069952
_publ_section_title
;
 Synthesis of Monosubstituted Cyclopentadienyl Ruthenium Complexes from
 the Reactions of 6-Substituted Fulvenes with RuHCl(PPh3)3
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              5529
_journal_paper_doi               10.1021/om900527v
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C55 H47 Cl3 P2 Ru'
_chemical_formula_weight         977.29
_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                91.329(2)
_cell_angle_beta                 98.864(2)
_cell_angle_gamma                111.207(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4800(3)
_cell_length_b                   14.2855(4)
_cell_length_c                   16.7794(3)
_cell_measurement_reflns_used    19929
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      67.49
_cell_measurement_theta_min      2.66
_cell_volume                     2305.48(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23585
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.72
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.288
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+0.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                7695
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900527v_si_001.cif
_cod_data_source_block           tse29cult_Complex6
_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 
;
_cod_original_cell_volume        2305.48(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4069952