<i>trans</i>-Bis{2-[(4-hydroxyphenethylimino)methyl]phenolato}zinc(II) monohydrate
Xu, Hua-Jie; Liu, Zhao-Di; Sheng, Liang-Quan; Acta Crystallographica Section E 62 (2006) m2695–m2697; doi:10.1107/S1600536806037718

data_2210548
_publ_section_title
;
 <i>trans</i>-Bis{2-[(4-hydroxyphenethylimino)methyl]phenolato}zinc(II)
 monohydrate
;
_journal_coeditor_code           CI2168
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2695
_journal_page_last               m2697
_journal_paper_doi               10.1107/S1600536806037718
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C15 H14 N O2)2], H2 O'
_chemical_formula_moiety         'C30 H28 N2 O4 Zn, H2 O1'
_chemical_formula_sum            'C30 H30 N2 O5 Zn'
_chemical_formula_weight         563.93
_chemical_name_systematic
;
trans-Bis{2-[(4-hydroxyphenethylimino)methyl]phenolato}zinc(II) monohydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   15.533(3)
_cell_length_b                   10.822(2)
_cell_length_c                   16.003(3)
_cell_measurement_reflns_used    2050
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.42
_cell_volume                     2690.1(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20847
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.7248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.637
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3221
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0907P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                1811
_reflns_number_total             3221
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2168.cif
_cod_data_source_block           I
_cod_original_cell_volume        2690.0(9)
_cod_database_code               2210548
_cod_database_fobs_code          2210548