A Triangular [Mo~3~S~7~]^4+^ Complex: Tris(diethyldithiocarbamato-<i>S</i>,<i>S</i>')tris(μ~2~-η^2^-disulfido)(μ~3~-sulfido)trimolybdenum(IV)(3 <i>Mo</i>—<i>Mo</i>)Diethyldithiocarbamate
Hong-Ping Zhu; Chang-Neng Chen; Qiu-Tian Liu; Jiu-Tong Chen; Acta Crystallographica Section C 54 (1998) 1273–1275; doi:10.1107/S0108270198003643

data_2007593
_publ_section_title
;A Triangular [Mo~3~S~7~]^4+^ Complex:
 Tris(diethyldithiocarbamato-<i>S</i>,<i>S</i>')tris(\m~2~-\h^2^-disulfido)(\m~3~-sulfido)trimolybdenum(IV)(3
 <i>Mo</i>---<i>Mo</i>)Diethyldithiocarbamate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1273
_journal_page_last               1275
_journal_paper_doi               10.1107/S0108270198003643
_journal_volume                  54
_journal_year                    1998
_chemical_formula_analytical     none
_chemical_formula_moiety
'[Mo~3~S~7~(C~5~H~10~NS~2~)~3~](C~5~H~10~NS~2~)'
_chemical_formula_structural
'[Mo~3~S~7~(C~5~H~10~NS~2~)~3~](C~5~H~10~NS~2~)'
_chemical_formula_sum            'C20 H40 Mo3 N4 S15'
_chemical_formula_weight         1105.35
_chemical_name_systematic
;
Tris(diethyldithiocarbamato-S,S')-
tris(\m^2^-\h~2~-disulfido)(\m~3~-sulfido)trimolybdenum(IV) (3Mo---Mo)
diethyldithiocarbamate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.7000(10)
_cell_angle_beta                 90.7320(10)
_cell_angle_gamma                100.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8058(3)
_cell_length_b                   11.1736(3)
_cell_length_c                   16.7577(5)
_cell_measurement_reflns_used    6424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      1.86
_cell_volume                     1986.35(10)
_computing_cell_refinement       'SAINT (Siemens, 1994a)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SHELXTL (Siemens, 1994b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       '\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  0.037
_diffrn_reflns_av_sigmaI/netI    0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7717
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.743
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.542
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.845
_refine_ls_goodness_of_fit_obs   0.802
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.845
_refine_ls_restrained_S_obs      0.802
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.017
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+6.4177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.090
_refine_ls_wR_factor_obs         .082
_reflns_number_observed          5084
_reflns_number_total             5436
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            cf1227.cif
_cod_data_source_block           cf1227
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 'calc w =
1/[\s^2^(Fo^2^)+(0.0595P)^2^+6.4177P] 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^)+(0.0595P)^2^+6.4177P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C20 H40 N4 Mo3 S15'
_cod_database_code               2007593