Hydrogen-transfer catalyzed by half-sandwich Ru(ii) aminophosphine complexesElectronic supplementary information (ESI) available: experimental details and NMR data for 1c and 2c. See http://www.rsc.org/suppdata/dt/b1/b104128m/
Standfest-Hauser, Christina; Slugovc, Christian; Mereiter, Kurt; Schmid, Roland; Kirchner, Karl; Xiao, Li; Weissensteiner, Walter; Journal of the Chemical Society, Dalton Transactions  (2001) 2989–; doi:10.1039/b104128m

data_7010825
_publ_contact_author
;
Kurt Mereiter
Institute of Mineralogy, Crystallography and Structural Chemistry
Vienna University of Technology
Getreidemarkt 9
A-1060 Vienna
Austria
;
_publ_section_title
;
 Hydrogen-transfer catalyzed by half-sandwich Ru(ii) aminophosphine
 complexesElectronic supplementary information (ESI) available:
 experimental details and NMR data for 1c and 2c. See
 http://www.rsc.org/suppdata/dt/b1/b104128m/
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2989
_journal_paper_doi               10.1039/b104128m
_journal_year                    2001
_chemical_formula_moiety         'C31 H33 Br Fe N P Ru , C H Cl3'
_chemical_formula_sum            'C32 H34 Br Cl3 Fe N P Ru'
_chemical_formula_weight         806.75
_chemical_name_systematic
; 
[(RRu, RC, Spl)-bromo-(eta$5!-cyclopentadienyl)-(2-(1-N,N-dimethylaminoethyl)-
1-diphenylphosphino-ferrocene-N,P)-ruthenium(ii)] chloroform solvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.542(6)
_cell_length_b                   34.54(2)
_cell_length_c                   10.164(6)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.3
_cell_volume                     3154(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.057
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31779
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    2.534
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type
'semi-empirical from equivalents (prg. SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       0.00053(16)
_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   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10891
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0621P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                9756
_reflns_number_total             10891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104128m.txt
_cod_data_source_block           kiqf514
_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        3155(3)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7010825