Preparation, coordination and catalytic use of planar-chiral monocarboxylated dppf analogues
Lamač, Martin; Císařová, Ivana; Štěpnička, Petr; New Journal of Chemistry 33 (2009) 1549–; doi:10.1039/b901262a

data_7053794
_publ_section_title
;
 Preparation, coordination and catalytic use of planar-chiral
 monocarboxylated dppf analogues
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1549
_journal_paper_doi               10.1039/b901262a
_journal_volume                  33
_journal_year                    2009
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C47 H46 Fe O7 P2'
_chemical_formula_sum            'C47 H46 Fe O7 P2'
_chemical_formula_weight         840.63
_chemical_name_common
;
1,2,5,6-Di-O-isopropylidene-alfa-D-3-glucofuranosyl (Rp)-1',2-
bis(diphenylphosphino)ferrocene-1-carboxylate
;
_chemical_name_systematic
;
1,2,5,6-Di-O-isopropylidene-alfa-D-3-glucofuranosyl
(Rp)-1',2-bis(diphenylphosphino)ferrocene-1-carboxylate
;
_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                 110.062(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.878(1)
_cell_length_b                   8.5038(2)
_cell_length_c                   14.9636(4)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.00
_cell_volume                     4168.84(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28497
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7640
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0302P)^2^+2.5643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                6905
_reflns_number_total             7640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901262asup1.cif
_cod_data_source_block           ml278b
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7053794