(<i>R</i>,<i>S</i>~P~)-1-Diphenylphosphino-2-(1-ethoxyethyl)ferrocene
Yuan, Hao; Zhou, Zhi-Ming; Acta Crystallographica Section E 64 (2008) m1448–; doi:10.1107/S1600536808033618

data_2219943
_publ_section_title
;
 (<i>R</i>,<i>S</i>~P~)-1-Diphenylphosphino-2-(1-ethoxyethyl)ferrocene
;
_journal_coeditor_code           NC2112
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1448
_journal_paper_doi               10.1107/S1600536808033618
_journal_volume                  64
_journal_year                    2008
_chemical_formula_analytical     '[Fe (C5 H5) (C21 H22 O P)]'
_chemical_formula_iupac          '[Fe (C5 H5) (C21 H22 O P)]'
_chemical_formula_moiety         'C26 H27 Fe O P'
_chemical_formula_structural     '[Fe (C5 H5) (C21 H22 O P)]'
_chemical_formula_sum            'C26 H27 Fe O P'
_chemical_formula_weight         442.30
_chemical_name_systematic
;
(<i>R</i>,<i>S</i>~P~)-1-Diphenylphosphino-2-(1-ethoxyethyl)ferrocene
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.003(2)
_cell_length_b                   12.191(2)
_cell_length_c                   16.599(3)
_cell_measurement_reflns_used    7176
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.880
_cell_measurement_theta_min      2.221
_cell_volume                     2226.5(7)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22928
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.283
_refine_ls_abs_structure_details 'Flack (1983), with 1688 Friedel pairs'
_refine_ls_abs_structure_Flack   0.019(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0301P)^2^+0.2869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0622
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                3847
_reflns_number_total             3929
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2112.cif
_cod_data_source_block           I
_cod_original_cell_volume        2226.6(8)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               2219943
_cod_database_fobs_code          2219943