The reaction of dithiadiphosphetane disulfides with dienes, alkenes and thioaldehydes
St. John Foreman, Mark R.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Journal of the Chemical Society, Dalton Transactions  (1999) 1175–; doi:10.1039/a808918c

data_7027178
_publ_section_title
;
 The reaction of dithiadiphosphetane disulfides with dienes, alkenes and
 thioaldehydes
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1175
_journal_paper_doi               10.1039/a808918c
_journal_year                    1999
_chemical_compound_source        -
_chemical_formula_analytical     'C24 H21 Fe P S4 '
_chemical_formula_moiety         'C24 H21 Fe P S4 '
_chemical_formula_structural     'C24 H21 Fe P S4 '
_chemical_formula_sum            'C24 H21 Fe P S4'
_chemical_formula_weight         524.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             1998-11-25
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                107.34(1)
_cell_angle_beta                 118.54(2)
_cell_angle_gamma                89.35(1)
_cell_formula_units_Z            2
_cell_length_a                   11.219(2)
_cell_length_b                   11.614(1)
_cell_length_c                   10.977(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      37.2
_cell_measurement_theta_min      29.3
_cell_volume                     1184.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      293.2
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.00326
_diffrn_orient_matrix_UB_12      -0.08399
_diffrn_orient_matrix_UB_13      0.00617
_diffrn_orient_matrix_UB_21      0.08035
_diffrn_orient_matrix_UB_22      0.03021
_diffrn_orient_matrix_UB_23      0.10217
_diffrn_orient_matrix_UB_31      -0.06393
_diffrn_orient_matrix_UB_32      0.01931
_diffrn_orient_matrix_UB_33      0.04024
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.07027
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3729
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.08
_diffrn_reflns_theta_min         4.03
_diffrn_standards_decay_%        -1.14
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             540.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.000003413
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   2.064
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2423
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/esd_max         0.0180
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0384
_reflns_number_gt                2423
_reflns_number_total             3522
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            808918csup1.cif
_cod_data_source_block           13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C24 H21 Fe P S4 '
_cod_database_code               7027178