(<i>S</i>,<i>S</i>,<i>Rp</i>)-(+)-2-{1-[1-(2-Diphenylphosphinoferrocenyl)ethyl]pyrrolidin-2-yl}propan-2-ol
Liu, Jin-Ting; Mao, Yan-Jun; Xi, Ri-Muo; Dong, Wen-Liang; Acta Crystallographica Section E 63 (2007) m2499–m2500; doi:10.1107/S160053680704305X

data_2215650
_publ_section_title
(<i>S</i>,<i>S</i>,<i>Rp</i>)-(+)-2-{1-[1-(2-Diphenylphosphinoferrocenyl)ethyl]pyrrolidin-2-yl}propan-2-ol
_journal_coeditor_code           SI2031
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2499
_journal_page_last               m2500
_journal_paper_doi               10.1107/S160053680704305X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe (C5 H5 )(C26 H31 N O P )]'
_chemical_formula_moiety         'C31 H36 Fe N O P'
_chemical_formula_sum            'C31 H36 Fe N O P'
_chemical_formula_weight         525.43
_chemical_melting_point          440.0
_chemical_name_systematic
;
(<i>S</i>,<i>S</i>,<i>R</i>p)-(+)-2-{1-[1-(2-diphenylphosphino
ferrocenyl)ethyl]pyrrolidin-2-yl}propan-2-ol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1102(4)
_cell_length_b                   13.6587(5)
_cell_length_c                   19.4363(8)
_cell_measurement_reflns_used    5318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.27
_cell_volume                     2684.00(18)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker APEXII CCD area-detector diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16205
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_correction_T_min  0.8250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.145
_refine_ls_abs_structure_details 'Flack, 1983'
_refine_ls_abs_structure_Flack   0.022(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5154
_reflns_number_total             6152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2031.cif
_cod_data_source_block           I
_cod_database_code               2215650
_cod_database_fobs_code          2215650