Synthesis and characterization of molybdenum oxo complexes of two tripodal ligands: reactivity studies of a functional model for molybdenum oxotransferases.
Thapper, Anders; Behrens, Axel; Fryxelius, Jacob; Johansson, Maria H.; Prestopino, Fabio; Czaun, Miklós; Rehder, Dieter; Nordlander, Ebbe; Dalton transactions (Cambridge, England : 2003)  (2005) 3566–3571; doi:10.1039/b505180k

data_7000125
_publ_section_title
;
 Synthesis and characterization of molybdenum oxo complexes of two
 tripodal ligands: reactivity studies of a functional model for
 molybdenum oxotransferases.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3566
_journal_page_last               3571
_journal_paper_doi               10.1039/b505180k
_journal_year                    2005
_chemical_formula_sum            'C86 H76 B2 Mo2 N6 O5'
_chemical_formula_weight         1487.03
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.499(3)
_cell_length_b                   21.562(4)
_cell_length_c                   20.882(4)
_cell_measurement_reflns_used    7342
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      53.0
_cell_measurement_theta_min      3.0
_cell_volume                     7427(2)
_computing_cell_refinement       'SAINT Siemens Bruker 1995'
_computing_data_collection       'SAINT Siemens Bruker 1995'
_computing_data_reduction        'SAINT Siemens Bruker 1995'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_wavelength     1.51600
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26955
_diffrn_reflns_theta_full        52.98
_diffrn_reflns_theta_max         52.98
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.9386
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   'SADABS Sheldrick 1996'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.792
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     910
_refine_ls_number_reflns         8372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0538
_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^)+(0.1404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1682
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                7342
_reflns_number_total             8372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505180k.txt
_cod_data_source_block           sad
_cod_original_cell_volume        7427(3)
_cod_original_sg_symbol_H-M      'P 2(1)/n'
_cod_database_code               7000125