Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl Sulfide(2-))
Dieter Sellmann; Jürgen Utz; Frank W. Heinemann; Inorganic Chemistry 38 (1999) 459–466; doi:10.1021/ic980383q

data_4321753
_publ_contact_author
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        Prof. Dr. D. Sellmann 
        Institut f\"ur Anorganische Chemie II 
        Universit\"at Erlangen-N\"urnberg 
        Egerlandstr. 1 
        D-91058 Erlangen 
        Bundesrepublik Deutschland 
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_publ_contact_author_email       SELLMANN@ANORGANIK.CHEMIE.UNI-ERLANGEN.DE
_publ_contact_author_fax         '049 9131 85-7367'
_publ_contact_author_phone       '049 9131 85-7360'
_publ_section_title
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 Transition-Metal Complexes with Sulfur Ligands. 132.1 Electron-Rich Fe
 and Ru Complexes with [MN~2~S~3~] Cores Containing the New Pentadentate
 Ligand 'N~2~H~2~S~3~'^2-^ (= 2,2'-Bis(2-mercaptophenylamino)diethyl
 Sulfide(2-))
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              459
_journal_page_last               466
_journal_paper_doi               10.1021/ic980383q
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C38 H43 Cl4 I2 N2 P Ru S3'
_chemical_formula_weight         1151.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.24(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.128(12)
_cell_length_b                   16.252(5)
_cell_length_c                   17.185(7)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      10.0
_cell_volume                     8736(6)
_computing_cell_refinement       'P3 (Siemens Analytical X-Ray Instr., 1989)'
_computing_data_collection       'P3 (Siemens Analytical X-Ray Instr., 1989)'
_computing_data_reduction
'XDISK (Siemens Analytical X-Ray Instr. , 1989)'
_computing_molecular_graphics
'XP 5.03 (Siemens Analytical X-Ray Instr, 1995)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL 93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL PLUS 4.21/V'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'profile data from \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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18249
_diffrn_reflns_theta_max         24.05
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2.30
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.227
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       plate
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         6895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_restrained_S_obs      1.007
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_obs          0.0361
_refine_ls_shift/esd_max         0.011
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0904
_refine_ls_wR_factor_obs         0.0876
_reflns_number_observed          5063
_reflns_number_total             6895
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980383q_1.cif
_cod_data_source_block           ju33
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0515P)^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^)+(0.0515P)^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 
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_cod_original_cell_volume        8735.6(55)
_cod_database_code               4321753