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_7027593
_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     'C27 H25 Fe2 N P2 S3 '
_chemical_formula_moiety         'C27 H25 Fe2 N P2 S3 '
_chemical_formula_structural     'C27 H25 Fe2 N P2 S3 '
_chemical_formula_sum            'C27 H25 Fe2 N P2 S3'
_chemical_formula_weight         633.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             1998-11-25
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90.00(1)
_cell_angle_beta                 95.75(1)
_cell_angle_gamma                90.00(2)
_cell_formula_units_Z            4
_cell_length_a                   7.347(2)
_cell_length_b                   14.262(3)
_cell_length_c                   25.660(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      25.1
_cell_volume                     2675.2(9)
_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)'
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_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      0.01997
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_diffrn_orient_matrix_UB_13      -0.00767
_diffrn_orient_matrix_UB_21      0.00774
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_diffrn_orient_matrix_UB_33      0.00291
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_diffrn_radiation_type           'Cu K\a'
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;
\DF (DIFABS; Walker & Stuart, 1983)
;
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_refine_ls_abs_structure_details -
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_refine_ls_extinction_coef       0.0000030(2)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
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_refine_ls_goodness_of_fit_ref   2.316
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/esd_max         0.0280
_refine_ls_shift/esd_mean        0.0520
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0582
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                2100
_reflns_number_total             4194
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            904592isup1.cif
_cod_data_source_block           10
_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) +
0.00001|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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2675.3(8)
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C27 H25 Fe2 N P2 S3 '
_cod_database_code               7027593