A new series of molybdenum-(IV), -(V), and -(VI) dithiolate compounds as active site models of molybdoenzymes: preparation, crystal structures, spectroscopic/electrochemical properties and reactivity in oxygen atom transfer.
Sugimoto, Hideki; Tarumizu, Makoto; Tanaka, Koji; Miyake, Hiroyuki; Tsukube, Hiroshi; Dalton transactions (Cambridge, England : 2003)  (2005) 3558–3565; doi:10.1039/b503828f

data_7000123
_publ_section_title
;
 A new series of molybdenum-(IV), -(V), and -(VI) dithiolate compounds
 as active site models of molybdoenzymes: preparation, crystal
 structures, spectroscopic/electrochemical properties and reactivity in
 oxygen atom transfer.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3558
_journal_page_last               3565
_journal_paper_doi               10.1039/b503828f
_journal_year                    2005
_chemical_formula_moiety         'C24 H40 N2 Mo O4 S2 '
_chemical_formula_sum            'C24 H40 Mo N2 O4 S2'
_chemical_formula_weight         580.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.694(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.287(2)
_cell_length_b                   10.5551(6)
_cell_length_c                   12.7613(10)
_cell_measurement_reflns_used    4489
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     2693.6(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9856
_diffrn_measured_fraction_theta_max 0.9856
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6436
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3051
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0006Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                2814
_reflns_number_total             3051
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b503828f.txt
_cod_data_source_block           (Et3NH)2[6]
_cod_original_cell_volume        2693.5(3)
_cod_original_formula_sum        'C24 H40 N2 Mo O4 S2 '
_cod_database_code               7000123