Tris(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')(thionitrosyl-<i>N</i>)molybdenum(III), [Mo(η^2^-S~2~CNEt~2~)~3~(NS)]
Coffey, T. A.; Forster, G. D.; Hogarth, G.; Acta Crystallographica Section C 52 (1996) 2157–2159; doi:10.1107/S010827019600707X

data_2005332
_publ_section_title
;Tris(<i>N</i>,<i>N</i>-diethyldithiocarbamato-<i>S</i>,<i>S</i>')(thionitrosyl-<i>N</i>)molybdenum(III),
 [Mo(\h^2^-S~2~CNEt~2~)~3~(NS)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2157
_journal_page_last               2159
_journal_paper_doi               10.1107/S010827019600707X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Mo (C5 H10 N1 S2)3 (N S)]'
_chemical_formula_sum            'C15 H30 Mo N4 S7'
_chemical_formula_weight         586.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.35(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.686(3)
_cell_length_b                   17.512(4)
_cell_length_c                   15.470(5)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2607.9(13)
_computing_cell_refinement       'Nicolet R3 software'
_computing_data_collection       'Nicolet R3 software'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4869
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type
'empirical based on \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.979
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    'H atoms fixed'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.006
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_obs          0.0410
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0318P)^2^ + 5.4597P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1033
_refine_ls_wR_factor_obs         0.0858
_reflns_number_observed          3395
_reflns_number_total             4588
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bm1082.cif
_cod_data_source_block           str426
_cod_original_cell_volume        2608.0(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005332