Determination of the g-Tensors and Their Orientations for cis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations
Michele Mader Cosper; Frank Neese; Andrei V. Astashkin; Michael D. Carducci; Arnold M. Raitsimring; John H. Enemark; Inorganic Chemistry 44 (2005) 1290–1301; doi:10.1021/ic0483850

data_4308645
_publ_section_title
;
Determination of the g-Tensors and Their Orientations
for cis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR
Spectroscopy and Molecular Orbital Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1290
_journal_page_last               1301
_journal_paper_doi               10.1021/ic0483850
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'laboratory preparation'
_chemical_formula_moiety         'C16 H18 Mo N2 O2 S2 '
_chemical_formula_sum            'C16 H18 Mo N2 O2 S2'
_chemical_formula_weight         430.39
_chemical_name_common            '[cis,trans-(L-N2S2)Mo(VI)O2]'
_chemical_name_systematic
; 
 [cis,trans-(N,N'-dimethyl-N,N'-bis(phenylthiolate)ethylenediamine-
N,N',S,S')dioxomolybdenum(VI)]  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             1999-09-13
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 103.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0363(9)
_cell_length_b                   14.504(1)
_cell_length_c                   12.044(1)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      4.38
_cell_measurement_theta_min      32.22
_cell_volume                     1703.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       Bruker
_diffrn_orient_matrix_UB_11      .0987111
_diffrn_orient_matrix_UB_12      -.0184823
_diffrn_orient_matrix_UB_13      .0220851
_diffrn_orient_matrix_UB_21      -.0276601
_diffrn_orient_matrix_UB_22      -.0654589
_diffrn_orient_matrix_UB_23      .0079065
_diffrn_orient_matrix_UB_31      -.0012252
_diffrn_orient_matrix_UB_32      -.0112696
_diffrn_orient_matrix_UB_33      -.0821441
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03134
_diffrn_reflns_av_sigmaI/netI    0.090
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21912
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0.012
_diffrn_standards_interval_count 'length of experiment'
_diffrn_standards_number         167
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.980656
_exptl_absorpt_correction_T_min  0.785972
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.63
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_method     'not refined'
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0334
_refine_ls_wR_factor_ref         0.0334
_reflns_number_gt                2980
_reflns_number_total             4691
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0483850rom20041116_054808.cif
_cod_data_source_block           mm04
_cod_original_cell_volume        1704.0(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C16 H18 Mo N2 O2 S2 '
_cod_database_code               4308645