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_2019515
_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
'[Fe2 Pt2 (C5 H5)2 (C18 H15 P1 S1)2 Cl2] , C7 H8'
_chemical_formula_moiety         'C46 H40 Cl2 Fe2 P2 Pt2 S2, C7 H8'
_chemical_formula_sum            'C53 H48 Cl2 Fe2 P2 Pt2 S2'
_chemical_formula_weight         1383.75
_chemical_name_systematic
'(<i>R</i>,<i>R</i>/<i>S</i>,<i>S</i>)-Bis{\m-[2-(diphenylphosphanyl)ferrocen-1-yl]methanethiolato-\k^3^<i>P</i>,<i>S</i>:<i>S</i>}bis[chloridoplatinum(II)] toluene monosolvate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.285(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5510(13)
_cell_length_b                   11.0936(3)
_cell_length_c                   20.7693(8)
_cell_measurement_reflns_used    7900
_cell_measurement_temperature    180.05(10)
_cell_measurement_theta_max      32.6932
_cell_measurement_theta_min      3.0586
_cell_volume                     5208.6(4)
_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 16.1978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent Xcalibur Gemini Ultra diffractometer with Eos detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33461
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.065
_exptl_absorpt_coefficient_mu    6.179
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
Some residual electron density were difficult to modelize and therefore, the
SQUEEZE function of PLATON (Spek, 2009) was used to eliminate the contribution
of the electron density in the solvent region from the intensity data, and the
solvent-free model was employed for the final refinement.
There are two cavities of 726 \%A^3^ per unitl cell. PLATON estimated that
each cavity contains 132 electrons which might correspond roughly to 2 solvent
molecules of toluene as suggested by the synthetic procedure and by the
analyze of the residual electron density on a difference Fourier maps which
revealed two very disordered ring shapes.
;
_refine_diff_density_max         2.049
_refine_diff_density_min         -0.657
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.846
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0538P)^2^+34.1250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                4810
_reflns_number_total             5966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3335sup1.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 2019513--2019515.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2019515
_cod_database_fobs_code          2019515