1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene
Daran, Jean-Claude; Audin, Catherine; Deydier, Eric; Manoury, Eric; Poli, Rinaldo; Acta Crystallographica Section E 66 (2010) m1417–m1418; doi:10.1107/S1600536810040791

data_2227710
_publ_section_title
;
 1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene
;
_journal_coeditor_code           JH2205
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1417
_journal_page_last               m1418
_journal_paper_doi               10.1107/S1600536810040791
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Fe (C5 H5) (C26 H24 O P S)]'
_chemical_formula_moiety         'C31 H29 Fe O P S'
_chemical_formula_sum            'C31 H29 Fe O P S'
_chemical_formula_weight         536.43
_chemical_name_systematic
;
1-(Diphenylphosphinothioyl)-2-[(4-methylphenyl)methoxymethyl]ferrocene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.192(3)
_cell_angle_beta                 88.526(3)
_cell_angle_gamma                86.917(3)
_cell_formula_units_Z            4
_cell_length_a                   9.0614(4)
_cell_length_b                   14.9924(8)
_cell_length_c                   19.1180(10)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.6
_cell_volume                     2538.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
1997) and
PLATON (Spek, 2009)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38324
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flattened
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8800
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.7686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                6532
_reflns_number_total             8800
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2205.cif
_cod_data_source_block           I
_cod_database_code               2227710
_cod_database_fobs_code          2227710