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_7000980
_publ_section_title
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 Synthesis, coordination behaviour, structural features and use in
 asymmetric hydrogenations of bifep-type biferrocenes
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_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         'C44 H36 Cl2 Fe2 P2 Pd, 2(C H Cl3), H2 O'
_chemical_formula_sum            'C46 H40 Cl8 Fe2 O P2 Pd'
_chemical_formula_weight         1172.42
_chemical_name_common            'compound (10)'
_chemical_name_systematic
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Dichloro-{(Sp,Sp)-[2,2"-bis(diphenylphosphino-\kP)-1,1"-biferrocene]}
palladium(II) bis-trichloromethane mono-aqua 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                 100.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.270(3)
_cell_length_b                   22.142(6)
_cell_length_c                   10.282(3)
_cell_measurement_reflns_used    6415
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.2
_cell_volume                     2295.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Siemens 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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33075
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         12764
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0323P)^2^+7.2341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                12440
_reflns_number_total             12764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816544k.txt
_cod_data_source_block           10-576
_cod_depositor_comments
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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 
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_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7000980