(Methanol-κ<i>O</i>)-<i>cis</i>-dioxido{(4<i>Z</i>,<i>N</i>'<i>E</i>)-<i>N</i>'-[(<i>Z</i>)-4-oxido-4-phenylbut-3-en-2-ylidene]isonicotinohydrazidato}molybdenum(VI)
Kurapati, Sathish Kumar; Acta Crystallographica Section E 69 (2013) m460–m461; doi:10.1107/S1600536813019077

data_2238429
_publ_section_title
;
 (Methanol-\k<i>O</i>)-<i>cis</i>-dioxido{(4<i>Z</i>,<i>N</i>'<i>E</i>)-<i>N</i>'-[(<i>Z</i>)-4-oxido-4-phenylbut-3-en-2-ylidene]isonicotinohydrazidato}molybdenum(VI)
;
_journal_coeditor_code           SJ5344
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m460
_journal_page_last               m461
_journal_paper_doi               10.1107/S1600536813019077
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mo (C16 H13 N3 O2) O2 (C H4 O)]'
_chemical_formula_moiety         'C17 H17 Mo N3 O5'
_chemical_formula_sum            'C17 H17 Mo N3 O5'
_chemical_formula_weight         439.28
_chemical_name_systematic
(Methanol-\k<i>O</i>)-<i>cis</i>-dioxido{(4<i>Z</i>,<i>N</i>'<i>E</i>)-<i>N</i>'-[(<i>Z</i>)-4-oxido-4-phenylbut-3-en-2-ylidene]isonicotinohydrazidato}molybdenum(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.5070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3222(9)
_cell_length_b                   8.4083(5)
_cell_length_c                   16.0102(10)
_cell_measurement_reflns_used    6758
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.42
_cell_volume                     1768.03(19)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17656
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3474
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0412P)^2^+0.6642P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                3249
_reflns_number_total             3474
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5344.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2238429
_cod_database_fobs_code          2238429