A comparative study of the synthesis, stereochemical characterization and reactivity of new chiral ruthenium(II) complexes with (aminoferrocenyl)phosphine ligands. X-Ray crystal structure of RuClH(cod)(PTFA) and Ru(η3-C8H13)Cl(PPFA) [PTFA = 1-diphenylphosphino-2,3-endo-(α-dimethylamino)tetramethyleneferrocene and PPFA = 2-(1-dimethylaminoethyl)-1-diphenylphosphinoferrocene] †
Jalón, Félix A.; López-Agenjo, Ana; Manzano, Blanca R.; Moreno-Lara, Montserrat; Rodríguez, Ana; Sturm, Thomas; Weissensteiner, Walter; Journal of the Chemical Society, Dalton Transactions  (1999) 4031–; doi:10.1039/a904832d

data_7027606
_publ_section_title
;
 A comparative study of the synthesis, stereochemical characterization and
 reactivity of new chiral ruthenium(II) complexes with
 (aminoferrocenyl)phosphine ligands. X-Ray crystal structure of
 RuClH(cod)(PTFA) and Ru(\h3-C8H13)Cl(PPFA)
 [PTFA&#x2005;=&#x2005;1-diphenylphosphino-2,3-endo-(\a-dimethylamino)tetramethyleneferrocene
 and
 PPFA&#x2005;=&#x2005;2-(1-dimethylaminoethyl)-1-diphenylphosphinoferrocene]&#x200A;&#x2020;
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4031
_journal_paper_doi               10.1039/a904832d
_journal_year                    1999
_chemical_formula_sum            'C36 H43 Cl Fe N P Ru'
_chemical_formula_weight         713.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.369(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2600(10)
_cell_length_b                   22.998(8)
_cell_length_c                   12.0024(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      8
_cell_volume                     3107.2(11)
_computing_cell_refinement       'Nonius (control program)'
_computing_data_collection       'Nonius (control program)'
_computing_data_reduction        'XRAY80 (Stewart, 1976)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'four circle diffracctometer Nonius_Mach3'
_diffrn_measurement_method       '\w/2\2q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14767
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.011
_refine_ls_goodness_of_fit_obs   0.874
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      0.874
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_obs          0.0260
_refine_ls_shift/esd_max         -0.044
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.2406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0807
_refine_ls_wR_factor_obs         0.0608
_reflns_number_observed          5747
_reflns_number_total             7474
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            904832dsup1.cif
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.2406P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+2.2406P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7027606