Triaqua[<i>N</i>-(5-formysalicylidene)glycinato(2–)-κ^3^<i>O</i>,<i>N</i>,<i>O</i>']zinc(II) monohydrate
Jin-Hua Cai; Ying-Heng Huang; Yi-Min Jiang; Acta Crystallographica Section E 62 (2006) m2432–m2434; doi:10.1107/S1600536806034581

data_2210533
_publ_section_title
;Triaqua[<i>N</i>-(5-formysalicylidene)glycinato(2--)-\k^3^<i>O</i>,<i>N</i>,<i>O</i>']zinc(II)
 monohydrate
;
_journal_coeditor_code           BX2026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2432
_journal_page_last               m2434
_journal_paper_doi               10.1107/S1600536806034581
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C10 H7 N O4) (H2 O)3], H2 O1'
_chemical_formula_moiety         'C10 H13 N O7 Zn, H2 O1'
_chemical_formula_sum            'C10 H15 N O8 Zn'
_chemical_formula_weight         342.60
_chemical_name_systematic
;
Triaqua[N-(5-formysalicylidene)glycinato(2-)-\k^3^O,N,O']zinc(II) monohydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   11.232(4)
_cell_length_b                   7.759(3)
_cell_length_c                   30.973(11)
_cell_measurement_reflns_used    987
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.480
_cell_measurement_theta_min      2.240
_cell_volume                     2699.3(17)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12398
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        5.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.8657
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0545P)^2^+0.3452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2270
_reflns_number_total             2947
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2026.cif
_cod_data_source_block           I
_cod_original_cell_volume        2699.3(16)
_cod_database_code               2210533
_cod_database_fobs_code          2210533