#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/05/2210533.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210533
loop_
_publ_author_name
'Jin-Hua Cai'
'Ying-Heng Huang'
'Yi-Min Jiang'
_publ_section_title
;Triaqua[N-(5-formysalicylidene)glycinato(2--)-κ³O,N,O']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-)-κ³O,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       'φ and ω'
_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/[σ²(Fo²)+(0.0545P)²+0.3452P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.44008(3) 0.07696(4) 0.323024(10) 0.02573(12) Uani d . 1
N N1 0.5810(2) 0.0470(3) 0.36594(7) 0.0252(5) Uani d . 1
O O1 0.35816(18) 0.2286(3) 0.36731(6) 0.0329(5) Uani d . 1
O O2 0.3814(3) 0.4087(4) 0.56697(8) 0.0603(7) Uani d . 1
O O3 0.56227(17) -0.0721(3) 0.28558(7) 0.0323(5) Uani d . 1
O O4 0.74188(18) -0.1893(3) 0.28451(7) 0.0370(5) Uani d . 1
O O5 0.3611(2) -0.1553(3) 0.34171(9) 0.0490(6) Uani d D 1
O O6 0.3066(2) 0.0856(3) 0.27826(7) 0.0417(6) Uani d D 1
O O7 0.5141(2) 0.3059(3) 0.29299(7) 0.0334(5) Uani d D 1
O O8 0.5196(3) 0.5900(4) 0.35071(10) 0.0585(7) Uani d D 1
C C1 0.5799(3) 0.0857(4) 0.40573(9) 0.0293(6) Uani d . 1
H H1 0.6446 0.0500 0.4222 0.035 Uiso calc R 1
C C2 0.4870(3) 0.1804(4) 0.42788(9) 0.0274(6) Uani d . 1
C C3 0.5029(3) 0.2089(4) 0.47218(9) 0.0342(7) Uani d . 1
H H3 0.5696 0.1619 0.4856 0.041 Uiso calc R 1
C C4 0.4240(3) 0.3038(4) 0.49683(10) 0.0367(7) Uani d . 1
C C5 0.3262(3) 0.3777(4) 0.47639(10) 0.0397(8) Uani d . 1
H H5 0.2734 0.4448 0.4923 0.048 Uiso calc R 1
C C6 0.3068(3) 0.3530(4) 0.43333(10) 0.0379(7) Uani d . 1
H H6 0.2413 0.4054 0.4205 0.045 Uiso calc R 1
C C7 0.3833(3) 0.2501(4) 0.40753(9) 0.0274(6) Uani d . 1
C C8 0.4458(3) 0.3292(5) 0.54278(10) 0.0461(9) Uani d . 1
H H8 0.5144 0.2807 0.5544 0.055 Uiso calc R 1
C C9 0.6830(3) -0.0475(4) 0.34861(9) 0.0305(7) Uani d . 1
H H9A 0.6995 -0.1462 0.3669 0.037 Uiso calc R 1
H H9B 0.7526 0.0265 0.3489 0.037 Uiso calc R 1
C C10 0.6596(3) -0.1085(3) 0.30279(9) 0.0261(6) Uani d . 1
H H5A 0.398(3) -0.253(3) 0.3421(15) 0.072(14) Uiso d D 1
H H5B 0.2900(18) -0.183(5) 0.3469(14) 0.072(14) Uiso d D 1
H H6A 0.299(3) 0.161(3) 0.2594(9) 0.052(12) Uiso d D 1
H H6B 0.284(4) -0.009(3) 0.2690(12) 0.076(15) Uiso d D 1
H H7A 0.485(2) 0.348(4) 0.2708(8) 0.044(10) Uiso d D 1
H H7B 0.5883(15) 0.305(4) 0.2906(10) 0.041(10) Uiso d D 1
H H8A 0.532(6) 0.578(7) 0.3765(8) 0.14(3) Uiso d D 1
H H8B 0.516(6) 0.509(6) 0.3323(15) 0.11(2) Uiso d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O6 96.14(10) ?
O1 Zn1 N1 88.74(8) y
O6 Zn1 N1 174.70(10) ?
O1 Zn1 O5 96.92(10) ?
O6 Zn1 O5 84.55(11) ?
N1 Zn1 O5 92.84(10) ?
O1 Zn1 O3 166.54(8) y
O6 Zn1 O3 96.94(9) ?
N1 Zn1 O3 78.31(9) y
O5 Zn1 O3 87.48(10) ?
O1 Zn1 O7 89.35(9) ?
O6 Zn1 O7 87.89(9) ?
N1 Zn1 O7 94.24(9) ?
O5 Zn1 O7 170.64(10) ?
O3 Zn1 O7 87.97(8) ?
C1 N1 C9 118.9(2) ?
C1 N1 Zn1 125.9(2) ?
C9 N1 Zn1 114.70(17) ?
C7 O1 Zn1 129.03(18) ?
C10 O3 Zn1 116.93(18) ?
Zn1 O5 H5A 124(3) ?
Zn1 O5 H5B 132(3) ?
H5A O5 H5B 103(2) ?
Zn1 O6 H6A 125(2) ?
Zn1 O6 H6B 116(3) ?
H6A O6 H6B 110(3) ?
Zn1 O7 H7A 122(2) ?
Zn1 O7 H7B 114(2) ?
H7A O7 H7B 109(2) ?
H8A O8 H8B 126(5) ?
N1 C1 C2 125.9(3) ?
N1 C1 H1 117.0 ?
C2 C1 H1 117.0 ?
C3 C2 C7 118.4(3) ?
C3 C2 C1 116.8(3) ?
C7 C2 C1 124.7(2) ?
C4 C3 C2 122.9(3) ?
C4 C3 H3 118.6 ?
C2 C3 H3 118.6 ?
C3 C4 C5 118.3(3) ?
C3 C4 C8 120.3(3) ?
C5 C4 C8 121.4(3) ?
C6 C5 C4 120.9(3) ?
C6 C5 H5 119.6 ?
C4 C5 H5 119.6 ?
C5 C6 C7 122.1(3) ?
C5 C6 H6 118.9 ?
C7 C6 H6 118.9 ?
O1 C7 C6 119.0(3) ?
O1 C7 C2 123.8(3) ?
C6 C7 C2 117.2(3) ?
O2 C8 C4 125.0(4) ?
O2 C8 H8 117.5 ?
C4 C8 H8 117.5 ?
N1 C9 C10 111.3(2) ?
N1 C9 H9A 109.4 ?
C10 C9 H9A 109.4 ?
N1 C9 H9B 109.4 ?
C10 C9 H9B 109.4 ?
H9A C9 H9B 108.0 ?
O3 C10 O4 124.5(3) ?
O3 C10 C9 118.7(2) ?
O4 C10 C9 116.8(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 2.028(2) y
Zn1 O6 2.043(2) ?
Zn1 N1 2.080(2) y
Zn1 O5 2.090(2) ?
Zn1 O3 2.137(2) y
Zn1 O7 2.171(2) ?
N1 C1 1.269(4) ?
N1 C9 1.461(4) ?
O1 C7 1.288(3) ?
O2 C8 1.210(4) ?
O3 C10 1.248(3) ?
O4 C10 1.252(3) ?
O5 H5A 0.865(18) ?
O5 H5B 0.843(18) ?
O6 H6A 0.830(17) ?
O6 H6B 0.830(18) ?
O7 H7A 0.827(17) ?
O7 H7B 0.837(17) ?
O8 H8A 0.85(2) ?
O8 H8B 0.85(5) ?
C1 C2 1.450(4) ?
C1 H1 0.9300 ?
C2 C3 1.401(4) ?
C2 C7 1.430(4) ?
C3 C4 1.382(4) ?
C3 H3 0.9300 ?
C4 C5 1.391(5) ?
C4 C8 1.457(4) ?
C5 C6 1.365(4) ?
C5 H5 0.9300 ?
C6 C7 1.420(4) ?
C6 H6 0.9300 ?
C8 H8 0.9300 ?
C9 C10 1.519(4) ?
C9 H9A 0.9700 ?
C9 H9B 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O8 H8B O7 . 0.85(2) 1.99(2) 2.838(4) 175(6) y
O7 H7B O4 8_765 0.837(17) 1.917(18) 2.754(3) 178(3) y
O5 H5A O8 1_545 0.865(18) 1.85(2) 2.675(4) 159(4) y
O5 H5B O1 8_655 0.843(18) 1.91(2) 2.740(3) 169(4) y
O6 H6A O4 3_655 0.830(17) 1.848(19) 2.669(3) 170(3) y
O6 H6B O4 6_556 0.830(18) 2.22(3) 2.977(3) 152(3) y
O7 H7A O3 3_655 0.827(17) 1.928(19) 2.748(3) 171(3) y
