Reactions of dithiadiphosphetane disulfides with organonitrogen compounds †
St John Foreman, Mark; Mortimer, Roger J.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Journal of the Chemical Society, Dalton Transactions  (1999) 3419–; doi:10.1039/a904592i

data_7027594
_publ_section_title
;
 Reactions of dithiadiphosphetane disulfides with organonitrogen
 compounds&#x200A;&#x2020;
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3419
_journal_paper_doi               10.1039/a904592i
_journal_year                    1999
_chemical_compound_source        -
_chemical_formula_analytical     'C22 H21 Fe N2 P S '
_chemical_formula_moiety         'C22 H21 Fe N2 P S '
_chemical_formula_structural     'C22 H21 Fe N2 P S '
_chemical_formula_sum            'C22 H21 Fe N2 P S'
_chemical_formula_weight         432.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             1999-05-18
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90.007(9)
_cell_angle_beta                 92.24(1)
_cell_angle_gamma                90.01(1)
_cell_formula_units_Z            4
_cell_length_a                   9.568(2)
_cell_length_b                   12.6641(9)
_cell_length_c                   16.383(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      25.8
_cell_volume                     1983.6(5)
_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      -0.05005
_diffrn_orient_matrix_UB_12      0.06305
_diffrn_orient_matrix_UB_13      -0.02342
_diffrn_orient_matrix_UB_21      -0.07719
_diffrn_orient_matrix_UB_22      -0.01109
_diffrn_orient_matrix_UB_23      0.03853
_diffrn_orient_matrix_UB_31      0.04978
_diffrn_orient_matrix_UB_32      0.04623
_diffrn_orient_matrix_UB_33      0.04121
_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  0.06996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3319
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.07
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        -1.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.903
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
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_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details -
_refine_ls_abs_structure_Flack   -
_refine_ls_extinction_coef       0.000007078
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   1.984
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     245
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/esd_max         0.0050
_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         0.0345
_reflns_number_gt                1832
_reflns_number_total             3143
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            904592isup1.cif
_cod_data_source_block           18
_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_cell_volume        1983.6(4)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C22 H21 Fe N2 P S '
_cod_database_code               7027594