Methanol{2-methoxy-6-[(2-oxidopropyl)iminomethyl]phenolato}dioxidomolybdenum(VI)
Saeednia, Samira; Sheikhshoaie, Iran; Stoeckli-Evans, Helen; Acta Crystallographica Section E 65 (2009) m1591–; doi:10.1107/S1600536809047485

data_2224200
_publ_section_title
Methanol{2-methoxy-6-[(2-oxidopropyl)iminomethyl]phenolato}dioxidomolybdenum(VI)
_journal_coeditor_code           FI2093
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1591
_journal_paper_doi               10.1107/S1600536809047485
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mo (C11 H13 N O3) O2 (C H4 O)]'
_chemical_formula_moiety         'C12 H17 Mo N O6'
_chemical_formula_sum            'C12 H17 Mo N O6'
_chemical_formula_weight         367.21
_chemical_name_systematic
;
Methanol{2-methoxy-6-[(2-
oxidopropyl)iminomethyl]phenolato}dioxidomolybdenum(VI)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.287(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7551(5)
_cell_length_b                   15.8357(14)
_cell_length_c                   13.1198(10)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.00
_cell_volume                     1388.79(19)
_computing_cell_refinement
'<i>CELL</i> in <i>IPDS-I</i> (Stoe & Cie, 2000)'
_computing_data_collection
'<i>EXPOSE</i> in <i>IPDS-I</i> (Stoe & Cie, 2000)'
_computing_data_reduction
'<i>INTEGRATE</i> in <i>IPDS-I</i> (Stoe & Cie, 2000)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f rotation'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_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            10555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0241
_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^)+(0.0288P)^2^+1.2212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0628
_reflns_number_gt                2601
_reflns_number_total             2666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2093.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224200
_cod_database_fobs_code          2224200