Synthesis, coordination behaviour, structural features and use in asymmetric hydrogenations of bifep-type biferrocenes
Espino, Gustavo; Xiao, Li; Puchberger, Michael; Mereiter, Kurt; Spindler, Felix; Manzano, Blanca R.; Jalón, Félix A.; Weissensteiner, Walter; Dalton Transactions  (2009) 2751–2763; doi:10.1039/b816544k

data_7000982
_publ_section_title
;
 Synthesis, coordination behaviour, structural features and use in
 asymmetric hydrogenations of bifep-type biferrocenes
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              2751
_journal_page_last               2763
_journal_paper_doi               10.1039/b816544k
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C50 H42 Cl Fe2 P2 Ru, F6 P'
_chemical_formula_sum            'C50 H42 Cl F6 Fe2 P3 Ru'
_chemical_formula_weight         1097.97
_chemical_name_common
;
Chloro-((Sp,Sp)-(2,2''-bis(diphenylphosphino-kappaP)-1,1''-
biferrocene)-(6-benzene)) ruthenium(1+) hexafluorophosphate, solvate
with unknown solvent
;
_chemical_name_systematic
;
Chloro-{(Sp,Sp)-[2,2"-bis(diphenylphosphino-\kP)-1,1"-biferrocene]-
(\e6-benzene)} ruthenium(1+) hexafluorophosphate, solvate with
unknown solvent.
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 123.957(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.087(6)
_cell_length_b                   10.143(2)
_cell_length_c                   22.461(5)
_cell_measurement_reflns_used    2196
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.5
_cell_volume                     4929.6(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0799
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16994
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0497P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                5010
_reflns_number_total             6755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816544k.txt
_cod_data_source_block           15-697
_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        4929.6(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7000982