Molybdenum(VI) Coordination Chemistry of the N,N-Disubstituted Bis(hydroxylamido)-1,3,5-triazine Ligand, H2bihyat. Water-Assisted Activation of the MoVI=O Bond and Reversible Dimerization of cis-[MoVIO2(bihyat)] to [MoVI2O4(bihyat)2(H2O)2]
Marios Stylianou; Vladimiros A. Nikolakis; George I. Chilas; Tamas Jakusch; Tiverios Vaimakis; Tamas Kiss; Michael P. Sigalas; Anastasios D. Keramidas; Themistoklis A. Kabanos; Inorganic Chemistry 51 (2012) 13138–13147; doi:10.1021/ic301282q

data_4331278
_publ_section_title
;
 Molybdenum(VI) Coordination Chemistry of the N,N-Disubstituted
 Bis(hydroxylamido)-1,3,5-triazine Ligand, H2bihyat. Water-Assisted
 Activation of the MoVI=O Bond and Reversible Dimerization of
 cis-[MoVIO2(bihyat)] to [MoVI2O4(bihyat)2(H2O)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13138
_journal_page_last               13147
_journal_paper_doi               10.1021/ic301282q
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C11 H14 D7 Mo N7 O7'
_chemical_formula_weight         466.33
_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                99.284(5)
_cell_angle_beta                 103.021(5)
_cell_angle_gamma                101.044(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7201(5)
_cell_length_b                   9.0995(7)
_cell_length_c                   13.0492(8)
_cell_measurement_temperature    100(2)
_cell_volume                     856.31(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.487
_diffrn_measured_fraction_theta_max 0.487
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2871
_diffrn_reflns_theta_full        28.83
_diffrn_reflns_theta_max         28.83
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.818
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_F_000             468
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0929P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                1936
_reflns_number_total             2192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301282q_si_003.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        856.30(10)
_cod_database_code               4331278