Crystal structure of aquadioxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>')molybdenum(VI)
Parimala, Sowmianarayanan; Selvam, Parasuraman; Acta Crystallographica Section E 71 (2015) m35–m36; doi:10.1107/S2056989015001231

data_2240416
_publ_section_title
;
 Crystal structure of
 aquadioxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')molybdenum(VI)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m35
_journal_page_last               m36
_journal_paper_doi               10.1107/S2056989015001231
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Mo (C9 H9 N O2) O2 (H2 O)]'
_chemical_formula_moiety         'C9 H11 Mo N O5'
_chemical_formula_sum            'C9 H11 Mo N O5'
_chemical_formula_weight         309.13
_chemical_name_systematic
Aquadioxido(2-{[(2-oxidoethyl)imino]methyl}phenolato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>')molybdenum(VI)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 99.4860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9710(3)
_cell_length_b                   6.70260(10)
_cell_length_c                   10.8673(2)
_cell_measurement_reflns_used    6907
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.76
_cell_volume                     1075.56(3)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8837
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.224
_diffrn_reflns_theta_min         1.379
_exptl_absorpt_coefficient_mu    1.224
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.8254P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0422
_reflns_number_gt                2263
_reflns_number_total             2392
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5114sup1.cf
_cod_data_source_block           I
_cod_database_code               2240416
_cod_database_fobs_code          2240416
_shelx_estimated_absorpt_t_min   0.749
_shelx_estimated_absorpt_t_max   0.887
_shelx_hkl_checksum              36555
_shelx_res_checksum              76909
_shelxl_version_number           .000002012