The first oxazoline adduct of Zn(acac)~2~: bis(acetylacetonato-κ^2^<i>O</i>,<i>O</i>')(2-phenyl-2-oxazoline-κ<i>N</i>)zinc(II)
Río, Ignacio del; Gossage, Robert A.; Acta Crystallographica Section E 65 (2009) m103–m104; doi:10.1107/S1600536808042712

data_2220564
_publ_section_title
;The first oxazoline adduct of Zn(acac)~2~:
 bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(2-phenyl-2-oxazoline-\k<i>N</i>)zinc(II)
;
_journal_coeditor_code           KJ2105
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m103
_journal_page_last               m104
_journal_paper_doi               10.1107/S1600536808042712
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C5 H7 O2)2 (C9 H9 N1 O1)]'
_chemical_formula_moiety         'C19 H23 N O5 Zn'
_chemical_formula_sum            'C19 H23 N O5 Zn'
_chemical_formula_weight         410.77
_chemical_name_systematic
;
bis(acetylacetonato-\k^2^<i>O</i>,<i>O</i>')(2-phenyl-2-oxazoline-
\k<i>N</i>)zinc(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5009(3)
_cell_length_b                   14.1674(4)
_cell_length_c                   14.2407(5)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.61
_cell_measurement_theta_min      4.40
_cell_volume                     1916.84(11)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF96 (Beurskens <i>et al.</i>,  1996)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8596
_diffrn_reflns_theta_full        69.61
_diffrn_reflns_theta_max         69.61
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.5420
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin <i>et al.</i>,  1995)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0434P)^2^+0.5913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3466
_reflns_number_total             3600
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2105.cif
_cod_data_source_block           I
_cod_database_code               2220564
_cod_database_fobs_code          2220564