(<i>S~p~</i>)-1-Diphenylphosphanyl-2-{(<i>S</i>)-[2-(diphenylphosphanyl)phenyl]hydroxymethyl}ferrocene
Bats, Jan W.; Doppiu, Angelino; Rivas Nass, Andreas; Hashmi, A. Stephen K.; Acta Crystallographica Section E 64 (2008) m1585–; doi:10.1107/S1600536808038294

data_2220286
_publ_section_title
(<i>S~p~</i>)-1-Diphenylphosphanyl-2-{(<i>S</i>)-[2-(diphenylphosphanyl)phenyl]hydroxymethyl}ferrocene
_journal_coeditor_code           NC2123
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1585
_journal_paper_doi               10.1107/S1600536808038294
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Fe (C5 H5) (C36 H29 O P2)]'
_chemical_formula_moiety         'C41 H34 Fe O P2'
_chemical_formula_sum            'C41 H34 Fe O P2'
_chemical_formula_weight         660.47
_chemical_name_systematic
;
(S~p~)-1-Diphenylphosphanyl-2-{(<i>S</i>)-[2-
(diphenylphosphanyl)phenyl]hydroxymethyl}ferrocene
;
_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                 97.807(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6111(15)
_cell_length_b                   8.6154(10)
_cell_length_c                   16.481(2)
_cell_measurement_reflns_used    239
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     1633.4(3)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      162(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25293
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  1200
_diffrn_standards_number         455
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SHELXTL; Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.226
_refine_ls_abs_structure_details 'Flack (1983), 4069 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.023(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.03P)^2^+0.5P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                7926
_reflns_number_total             9131
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2220286
_cod_database_fobs_code          2220286