Unprecedented Formation of Novel Phosphonodithioate Ligands from Diferrocenyldithiadiphosphetane Disulfide
Eva M. Barranco; Olga Crespo; M. Concepción Gimeno; Peter G. Jones; Antonio Laguna; Inorganic Chemistry 47 (2008) 6913–6918; doi:10.1021/ic800470e

data_4305472
_publ_section_title
;
Unprecedented Formation of Novel Phosphonodithioate Ligands from
Diferrocenyldithiadiphosphetane Disulfide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6913
_journal_page_last               6918
_journal_paper_doi               10.1021/ic800470e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C57 H52 Au2 Cl3 Fe2 N O2 P4 S4'
_chemical_formula_weight         1647.10
_chemical_name_systematic
;
 ?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.366(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.0053(16)
_cell_length_b                   20.2110(18)
_cell_length_c                   18.2127(16)
_cell_measurement_reflns_used    7787
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5831.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w-scans and \f-scans'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            78642
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    5.937
_exptl_absorpt_correction_T_max  0.6943
_exptl_absorpt_correction_T_min  0.4202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            tablet
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    'OH free with DFIX, other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         17044
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0240P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                12397
_reflns_number_total             17044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800470e-file001.cif
_cod_data_source_block           port
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305472