Stereoselective Synthesis ofortho-Carbaborane-ContainingP-Chiral Phosphanylferrocenes†
Tschirschwitz, Steffen; Lönnecke, Peter; Hey-Hawkins, Evamarie; Organometallics 26 (2007) 4715–; doi:10.1021/om700503t

data_4073635
_publ_section_title
;
 Stereoselective Synthesis ofortho-Carbaborane-ContainingP-Chiral
 Phosphanylferrocenes&#x2020;
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4715
_journal_paper_doi               10.1021/om700503t
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C16 H30 B10 Fe N O P'
_chemical_formula_weight         447.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-09-27T19:24:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.834(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0871(17)
_cell_length_b                   8.615(2)
_cell_length_c                   26.168(3)
_cell_measurement_reflns_used    14337
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.8928
_cell_measurement_theta_min      2.5849
_cell_volume                     2272.8(7)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
        (compiled Jun 12 2006,17:01:16)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
        (compiled Jun 12 2006,17:01:16)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
        (compiled Jun 12 2006,17:01:16)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ccd xcalibur s'
_diffrn_measurement_method       '\w scans and \f scans'
_diffrn_orient_matrix_UB_11      0.0194042435
_diffrn_orient_matrix_UB_12      -0.033204261
_diffrn_orient_matrix_UB_13      -0.0234185087
_diffrn_orient_matrix_UB_21      0.0605932787
_diffrn_orient_matrix_UB_22      -0.0246680755
_diffrn_orient_matrix_UB_23      0.0118881146
_diffrn_orient_matrix_UB_31      -0.0300312428
_diffrn_orient_matrix_UB_32      -0.0712065939
_diffrn_orient_matrix_UB_33      0.0068127843
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34300
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.95857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
        (compiled Jun 12 2006,17:01:16)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.072
_refine_ls_wR_factor_ref         0.079
_reflns_number_gt                5273
_reflns_number_total             6912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700503t-file005.cif
_cod_data_source_block           x0029fin
_cod_original_cell_volume        2273.0(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073635