Diaqua[(<i>E</i>)-2-(2-oxidobenzylideneamino)-2-phenylacetato]zinc(II) dimethyl sulfoxide monosolvate
You, Jun; Liu, Bo; Pang, Yu-Jing; Wu, Qing-Cui; Acta Crystallographica Section E 65 (2009) m734–; doi:10.1107/S1600536809020741

data_2222409
_publ_section_title
;
 Diaqua[(<i>E</i>)-2-(2-oxidobenzylideneamino)-2-phenylacetato]zinc(II)
 dimethyl sulfoxide monosolvate
;
_journal_coeditor_code           NG2591
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m734
_journal_paper_doi               10.1107/S1600536809020741
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          ' [Zn (C15 H11 N O3) (H2 O)2] , C2 H6 O S'
_chemical_formula_moiety         'C15 H15 N O5 Zn, C2 H6 O S'
_chemical_formula_sum            'C17 H21 N O6 S Zn'
_chemical_formula_weight         432.78
_chemical_name_systematic
;
Diaqua[(<i>E</i>)-2-(2-oxidobenzylideneamino)-2-phenylacetato]zinc(II)
dimethyl sulfoxide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.91(2)
_cell_angle_beta                 81.37(2)
_cell_angle_gamma                80.18(2)
_cell_formula_units_Z            2
_cell_length_a                   7.331(4)
_cell_length_b                   9.318(5)
_cell_length_c                   14.578(9)
_cell_measurement_reflns_used    8052
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     963.3(10)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9415
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.415
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.7768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.2263P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                3751
_reflns_number_total             4331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2591.cif
_cod_data_source_block           I
_cod_original_cell_volume        963.4(9)
_cod_database_code               2222409
_cod_database_fobs_code          2222409