Dioxidobis{2-[(<i>E</i>)-<i>p</i>-tolyliminomethyl]phenolato}molybdenum(VI)
Hatefi, Mehdi; Sheikhshoaie, Iran; Mirkhani, Valiollah; Moghadam, Majid; Kia, Reza; Acta Crystallographica Section E 66 (2010) m1137–; doi:10.1107/S1600536810032836

data_2228030
_publ_section_title
;
 Dioxidobis{2-[(<i>E</i>)-<i>p</i>-tolyliminomethyl]phenolato}molybdenum(VI)
;
_journal_coeditor_code           TK2696
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1137
_journal_paper_doi               10.1107/S1600536810032836
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo (C14 H12 N O)2 O2]'
_chemical_formula_moiety         'C28 H24 Mo N2 O4'
_chemical_formula_sum            'C28 H24 Mo N2 O4'
_chemical_formula_weight         548.43
_chemical_name_systematic
;
Dioxidobis{2-[(<i>E</i>)-<i>p</i>-tolyliminomethyl]phenolato}molybdenum(VI)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 116.94(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.375(8)
_cell_length_b                   6.8095(8)
_cell_length_c                   15.648(10)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.705
_cell_volume                     2505.4(19)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.859
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1437
_diffrn_reflns_av_sigmaI/netI    0.3317
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4305
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.8915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABs in PLATON; Blessing, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.828
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.828
_refine_ls_R_factor_all          0.2205
_refine_ls_R_factor_gt           0.0785
_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^)+(0.0476P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                761
_reflns_number_total             2006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2696.cif
_cod_data_source_block           I
_cod_original_cell_volume        2505.4(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228030
_cod_database_fobs_code          2228030