[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κ<i>N</i>]hydrazin-1-ylidene-κ<i>N</i>^1^}ethyl)phenolato-κ<i>O</i>](dimethyl sulfoxide-<i>{κ</i>O})dioxidomolybdenum(VI)
Takjoo, Reza; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m944–m945; doi:10.1107/S1600536812026566

data_2235477
_publ_section_title
;
 [2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-\k<i>N</i>]hydrazin-1-ylidene-\k<i>N</i>^1^}ethyl)phenolato-\k<i>O</i>](dimethyl
 sulfoxide-<i>{\k</i>O})dioxidomolybdenum(VI)
;
_journal_coeditor_code           HB6848
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m944
_journal_page_last               m945
_journal_paper_doi               10.1107/S1600536812026566
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mo (C11 H13 N3 O S) O2 (C2 H6 O S)]'
_chemical_formula_moiety         'C13 H19 Mo N3 O4 S2'
_chemical_formula_sum            'C13 H19 Mo N3 O4 S2'
_chemical_formula_weight         441.37
_chemical_name_systematic
;
[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-\k<i>N</i>]hydrazin-1-ylidene-
\k<i>N</i>^1^}ethyl)phenolato-\k<i>O</i>](dimethyl 
sulfoxide-<i>\kO</i>)dioxidomolybdenum(VI)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.387(3)
_cell_angle_beta                 84.465(3)
_cell_angle_gamma                86.077(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0411(3)
_cell_length_b                   9.7243(3)
_cell_length_c                   12.0849(4)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5006
_cell_measurement_theta_min      2.3884
_cell_volume                     900.47(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13626
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.69050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.869
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4149
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.0887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                3811
_reflns_number_total             4149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6848.cif
_cod_data_source_block           I
_cod_database_code               2235477
_cod_database_fobs_code          2235477