Crystal structure of (±)-1-({[4-(allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene
Michelot, Audric; Sarda, Stéphanie; Daran, Jean-Claude; Deydier, Eric; Manoury, Eric; Acta Crystallographica Section E 71 (2015) 972–975; doi:10.1107/S2056989015013560

data_2240964
_publ_section_title
;
 Crystal structure of
 (+-)-1-({[4-(allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene
;
_journal_coeditor_code           IS5405
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              972
_journal_page_last               975
_journal_paper_doi               10.1107/S2056989015013560
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Fe (C5 H5) (C27 H24 O P S2)]'
_chemical_formula_moiety         'C32 H29 Fe O P S2'
_chemical_formula_sum            'C32 H29 Fe O P S2'
_chemical_formula_weight         580.49
_chemical_name_systematic
(+-)-1-({[4-(Allyloxy)phenyl]sulfanyl}methyl)-2-(diphenylthiophosphoryl)ferrocene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                97.773(3)
_cell_angle_beta                 99.672(3)
_cell_angle_gamma                95.329(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8161(3)
_cell_length_b                   8.3179(3)
_cell_length_c                   21.6998(6)
_cell_measurement_reflns_used    11224
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      3.52
_cell_volume                     1368.26(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012),
Mercury (Macrae <i>et al.</i>,  2006) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Eos (Gemini ultra)'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27439
_diffrn_reflns_theta_full        26.370
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.375
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       platelet
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.681
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.8499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                4965
_reflns_number_total             5592
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5405sup1.cf
_cod_data_source_block           I
_cod_database_code               2240964
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              59713
_shelx_res_checksum              90933
_shelxl_version_number           2014/6
_cod_database_fobs_code 2240964