A new <i>P</i>,<i>S</i>-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^
Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric; Acta Crystallographica Section C 70 (2014) 460–464; doi:10.1107/S2053229614007554

data_2019513
_publ_section_title
;
 A new <i>P</i>,<i>S</i>-coordinating ferrocenyl ligand: synthesis of a
 precursor and its coordination compounds with Pd^II^ and Pt^II^
;
_journal_coeditor_code           FA3335
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              460
_journal_page_last               464
_journal_paper_doi               10.1107/S2053229614007554
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Fe (C5 H5) (C30 H25 P2 S3)]'
_chemical_formula_moiety         'C35 H30 Fe P2 S3'
_chemical_formula_sum            'C35 H30 Fe P2 S3'
_chemical_formula_weight         664.56
_chemical_name_systematic
1-(diphenylphosphinothioyl)-2-{[(diphenylphosphinothioyl)sulfanyl]methyl}ferrocene
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.311(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7284(4)
_cell_length_b                   23.9422(11)
_cell_length_c                   12.0949(6)
_cell_measurement_reflns_used    19578
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.3504
_cell_measurement_theta_min      3.0595
_cell_volume                     3081.5(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and ORTEP-3 for Windows (Farrugia,
2012)
;
_computing_publication_material  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.2632
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Oxford Xcalibur diffractometer with Sapphire1 detector and long-nozzle cooler'
_diffrn_measurement_method       \w
_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  0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32489
_diffrn_reflns_theta_full        27.100
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.066
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.397
_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     370
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0365P)^2^+1.6561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                5819
_reflns_number_total             6763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3335sup1.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 2019513--2019515.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019513
_cod_database_fobs_code          2019513