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_4305473
_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            'C42 H40 Cl4 Fe4 O2 P4 Pd2 S8'
_chemical_formula_weight         1535.10
_chemical_name_systematic
; 
 ? 
;
_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                90.524(10)
_cell_angle_beta                 112.805(10)
_cell_angle_gamma                114.811(10)
_cell_formula_units_Z            2
_cell_length_a                   13.134(2)
_cell_length_b                   14.750(2)
_cell_length_c                   16.594(3)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      2.5
_cell_volume                     2632.6(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w-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  0.0181
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_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_diffrn_standards_interval_count 247
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.632
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    rigid
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9077
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      0.747
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0101P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                5024
_reflns_number_total             9077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800470e-file002.cif
_cod_data_source_block           ebahope1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2632.7(8)
_cod_database_code               4305473