(Dimethyl sulfoxide-κ<i>O</i>)[3-hydroxy-2-hydroxymethyl-2-(3-methoxy-2-oxidobenzylideneamino-κ^2^<i>O</i>^2^,<i>N</i>)propanolato-κ<i>O</i>]dioxomolybdenum(VI)
Sui, Yan; Fang, Xiao-Niu; Luo, Qiu-Yan; Chen, Hong-Mei; Zhou, Meng-Qiang; Acta Crystallographica Section E 62 (2006) m1994–m1996; doi:10.1107/S1600536806028832

data_2209958
_publ_section_title
;(Dimethyl
 sulfoxide-\k<i>O</i>)[3-hydroxy-2-hydroxymethyl-2-(3-methoxy-2-oxidobenzylideneamino-\k^2^<i>O</i>^2^,<i>N</i>)propanolato-\k<i>O</i>]dioxomolybdenum(VI)
;
_journal_coeditor_code           NG2042
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1994
_journal_page_last               m1996
_journal_paper_doi               10.1107/S1600536806028832
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mo (C12 H15 N O5) O2 (C2 H6 O S)]'
_chemical_formula_moiety         'C14 H21 Mo N O8 S'
_chemical_formula_sum            'C14 H21 Mo N O8 S'
_chemical_formula_weight         459.32
_chemical_melting_point          .454E-305
_chemical_name_systematic
;
(Dimethyl sulfoxide-\kO)[3-hydroxy-2-hydroxymethyl-2-(3-methoxy-2-
oxidobenzylideneamino-\k^2^O^2^,N)propanolato-\kO]dioxomolybdenum(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 115.3240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3130(7)
_cell_length_b                   9.2596(5)
_cell_length_c                   14.8563(7)
_cell_measurement_reflns_used    11097
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.61
_cell_volume                     1779.74(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    XSHELL
_computing_publication_material  XSHELL
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Bruker, 2004)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11097
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                3214
_reflns_number_total             3461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2042.cif
_cod_data_source_block           I
_cod_original_cell_volume        1779.74(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2209958
_cod_database_fobs_code          2209958