First planar chiral bidentate ligand based on a (?5-cyclopentadienyl)(?4-cyclobutadiene) cobalt backbone: high efficiency in enantioselective palladium-catalyzed allylic substitutionsElectronic supplementary information (ESI) available: crystal data and experimental details. See http://www.rsc.org/suppdata/cc/b4/b405342g/
G�mez Array�s, Ram�n; Garc�a Manche�o, Olga; Carretero, Juan C.; Chemical Communications  (2004) 1654–1655; doi:10.1039/b405342g

data_7111319
_publ_section_title
;
 First planar chiral bidentate ligand based on a
 (?5-cyclopentadienyl)(?4-cyclobutadiene) cobalt backbone: high efficiency
 in enantioselective palladium-catalyzed allylic substitutionsElectronic
 supplementary information (ESI) available: crystal data and experimental
 details. See http://www.rsc.org/suppdata/cc/b4/b405342g/
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1654
_journal_page_last               1655
_journal_paper_doi               10.1039/b405342g
_journal_year                    2004
_chemical_formula_sum            'C68 H61 Co F6 O2 P Pd S Sb'
_chemical_formula_weight         1374.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.1300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.0772(4)
_cell_length_b                   15.8565(2)
_cell_length_c                   21.8384(2)
_cell_measurement_temperature    100(2)
_cell_volume                     12659.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34812
_diffrn_reflns_theta_full        70.52
_diffrn_reflns_theta_max         70.52
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    8.702
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisma
_exptl_crystal_F_000             5552
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.059
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10954
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+58.3656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                9884
_reflns_number_total             10954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b405342gsup1.cif
_cod_data_source_block           og8_m
_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 
;
_cod_original_cell_volume        12659.2(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111319