Coordination Chemistry of N-Alkylbenzamide-2,3-dithiolates as an Approach to Poly(dithiolate) Ligands: 1,4-Bis[(2,3-dimercaptobenzamido)methyl]benzene and Its Chelate Complex with the (C5H5)Ti Fragment
Wolfram W. Seidel; F. Ekkehardt Hahn; Thomas Lügger; Inorganic Chemistry 37 (1998) 6587–6596; doi:10.1021/ic9706616

data_4323221
_publ_contact_author
;
        F. Ekkehardt Hahn
        Institut f\"ur Analytische und Anorganische Chemie
        Freie Universit\"at Berlin
        Fabeckstr. 34 - 36
        14195 Berlin
        Bundesrepublik Deutschland
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_publ_contact_author_phone       '049 30 838 4002'
_publ_section_title
;
 Coordination Chemistry of N-Alkylbenzamide-2,3-dithiolates as an Approach
 to Poly(dithiolate) Ligands:
 1,4-Bis[(2,3-dimercaptobenzamido)methyl]benzene and Its Chelate Complex
 with the (C5H5)Ti Fragment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6587
_journal_page_last               6596
_journal_paper_doi               10.1021/ic9706616
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C32 H35 Cl2 N3 O2 S4 Ti'
_chemical_formula_weight         740.67
_chemical_name_systematic
; 
Tetramethylammonium[{benzol-1,4-bis(methyl-N,N'-benzamid-2,3- 
dithiolato)}(cyclopentadienyl)titanium(IV)]
;
_space_group_IT_number           2
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_cell_formula_units_Z            2
_cell_length_a                   11.579(4)
_cell_length_b                   12.210(4)
_cell_length_c                   14.016(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
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_cell_volume                     1744.9(11)
_computing_cell_refinement       'CAD4, Enraf Nonius'
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_computing_molecular_graphics    'Zortep, Zsolnai, Pritzkow 1994'
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_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       'omega 2 theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
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_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  .9956
_exptl_absorpt_correction_T_min  .8287
_exptl_absorpt_correction_type   'PSI Scan, 7 Refl.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plates
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.6
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_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1560
_refine_ls_wR_factor_obs         0.1284
_reflns_number_observed          2870
_reflns_number_total             4539
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9706616_2.cif
_cod_data_source_block           compound_20xch2cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0807P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1744.9(10)
_cod_database_code               4323221