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#$Date: 2023-03-02 10:20:36 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/68/8106807.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8106807
loop_
_publ_author_name
'Xiao, Wei'
'Yuan, Hou-Qun'
'Li, Yan-Xia'
'Hu, Chun-Yan'
'Bao, Guang-Ming'
_publ_section_title
;
 Crystal structure of diaquabis(phenoxyacetato-κ2 O,O′)-zinc(II),
 C16H18O8Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              139
_journal_page_last               140
_journal_paper_doi               10.1515/ncrs-2015-0061
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C16 H18 O8 Zn'
_chemical_formula_weight         403.67
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.151(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.612(2)
_cell_length_b                   5.2119(11)
_cell_length_c                   13.762(3)
_cell_measurement_reflns_used    2159
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      3.02
_cell_volume                     817.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2570
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.7578
_exptl_absorpt_correction_T_min  0.6986
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1714
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0248
_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/[σ²(Fo²)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                1670
_reflns_number_total             1714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0061_suppl.cif
_cod_data_source_block           yuan12
_cod_original_sg_symbol_H-M      'C2   '
_cod_database_code               8106807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.22814(2) 0.5000 0.03316(13) Uani 1 2 d S . .
O1 O 0.0759(2) 0.4871(5) 0.4270(2) 0.0470(6) Uani 1 1 d . . .
H1A H 0.141(4) 0.525(12) 0.429(3) 0.078(16) Uiso 1 1 d . . .
H1B H 0.042(4) 0.607(9) 0.407(3) 0.054(12) Uiso 1 1 d . . .
O2 O -0.03793(17) -0.0557(4) 0.38831(15) 0.0365(4) Uani 1 1 d . . .
O3 O -0.19136(19) 0.0855(4) 0.44174(15) 0.0404(5) Uani 1 1 d . . .
C1 C -0.1453(2) -0.0661(5) 0.38949(18) 0.0303(5) Uani 1 1 d . . .
C2 C -0.2252(2) -0.2598(10) 0.32987(16) 0.0293(5) Uani 1 1 d . . .
H2A H -0.284(3) -0.166(7) 0.283(2) 0.038(9) Uiso 1 1 d . . .
H2B H -0.266(3) -0.352(7) 0.375(2) 0.038(9) Uiso 1 1 d . . .
O4 O -0.16118(16) -0.4269(4) 0.27902(14) 0.0354(4) Uani 1 1 d . . .
C3 C -0.2268(2) -0.6004(6) 0.21724(18) 0.0301(5) Uani 1 1 d . . .
C4 C -0.1641(2) -0.7598(11) 0.16494(18) 0.0378(6) Uani 1 1 d . . .
H4 H -0.083(3) -0.750(11) 0.176(2) 0.039(8) Uiso 1 1 d . . .
C5 C -0.2231(3) -0.9403(7) 0.1001(2) 0.0454(7) Uani 1 1 d . . .
H5 H -0.183(4) -1.047(11) 0.065(3) 0.073(13) Uiso 1 1 d . . .
C6 C -0.3429(3) -0.9620(7) 0.0863(2) 0.0483(8) Uani 1 1 d . . .
H6 H -0.377(4) -1.099(11) 0.043(3) 0.071(13) Uiso 1 1 d . . .
C7 C -0.4044(3) -0.8071(10) 0.1389(2) 0.0458(8) Uani 1 1 d . . .
H7 H -0.489(3) -0.821(10) 0.125(3) 0.060(11) Uiso 1 1 d . . .
C8 C -0.3475(2) -0.6255(6) 0.2044(2) 0.0370(6) Uani 1 1 d . . .
H8 H -0.388(3) -0.526(10) 0.237(3) 0.063(12) Uiso 1 1 d . . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 94.48(15) . 2_556
O1 Zn1 O2 99.07(10) . .
O1 Zn1 O2 142.28(9) 2_556 .
O1 Zn1 O2 142.28(9) . 2_556
O1 Zn1 O2 99.07(10) 2_556 2_556
O2 Zn1 O2 91.36(11) . 2_556
O1 Zn1 O3 121.92(9) . .
O1 Zn1 O3 84.49(9) 2_556 .
O2 Zn1 O3 58.49(7) . .
O2 Zn1 O3 94.44(8) 2_556 .
O1 Zn1 O3 84.49(9) . 2_556
O1 Zn1 O3 121.92(9) 2_556 2_556
O2 Zn1 O3 94.44(8) . 2_556
O2 Zn1 O3 58.49(7) 2_556 2_556
O3 Zn1 O3 142.84(11) . 2_556
O1 Zn1 C1 113.71(10) . 2_556
O1 Zn1 C1 114.42(10) 2_556 2_556
O2 Zn1 C1 91.92(8) . 2_556
O2 Zn1 C1 29.22(8) 2_556 2_556
O3 Zn1 C1 119.28(8) . 2_556
O3 Zn1 C1 29.33(8) 2_556 2_556
O1 Zn1 C1 114.42(10) . .
O1 Zn1 C1 113.71(10) 2_556 .
O2 Zn1 C1 29.22(8) . .
O2 Zn1 C1 91.91(8) 2_556 .
O3 Zn1 C1 29.33(8) . .
O3 Zn1 C1 119.28(8) 2_556 .
C1 Zn1 C1 106.17(12) 2_556 .
Zn1 O1 H1A 133(4) . .
Zn1 O1 H1B 119(3) . .
H1A O1 H1B 104(5) . .
C1 O2 Zn1 95.10(17) . .
C1 O3 Zn1 85.11(16) . .
O2 C1 O3 121.0(2) . .
O2 C1 C2 122.3(3) . .
O3 C1 C2 116.7(2) . .
O2 C1 Zn1 55.68(14) . .
O3 C1 Zn1 65.56(15) . .
C2 C1 Zn1 174.7(2) . .
O4 C2 C1 110.8(2) . .
O4 C2 H2A 110.5(19) . .
C1 C2 H2A 108(2) . .
O4 C2 H2B 112(2) . .
C1 C2 H2B 108(2) . .
H2A C2 H2B 108(3) . .
C3 O4 C2 115.6(2) . .
O4 C3 C8 124.7(2) . .
O4 C3 C4 115.6(2) . .
C8 C3 C4 119.7(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 H4 121(3) . .
C3 C4 H4 120(3) . .
C6 C5 C4 120.6(3) . .
C6 C5 H5 119(3) . .
C4 C5 H5 121(3) . .
C5 C6 C7 119.6(3) . .
C5 C6 H6 115(3) . .
C7 C6 H6 125(3) . .
C6 C7 C8 121.0(3) . .
C6 C7 H7 118(3) . .
C8 C7 H7 121(3) . .
C7 C8 C3 119.4(3) . .
C7 C8 H8 120(3) . .
C3 C8 H8 121(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.988(2) .
Zn1 O1 1.988(2) 2_556
Zn1 O2 2.117(2) .
Zn1 O2 2.117(2) 2_556
Zn1 O3 2.333(2) .
Zn1 O3 2.333(2) 2_556
Zn1 C1 2.554(3) 2_556
Zn1 C1 2.554(3) .
O1 H1A 0.78(5) .
O1 H1B 0.76(5) .
O2 C1 1.252(3) .
O3 C1 1.255(3) .
C1 C2 1.503(4) .
C2 O4 1.415(4) .
C2 H2A 0.97(4) .
C2 H2B 0.98(3) .
O4 C3 1.368(3) .
C3 C8 1.385(4) .
C3 C4 1.393(5) .
C4 C5 1.383(5) .
C4 H4 0.93(3) .
C5 C6 1.372(5) .
C5 H5 0.92(5) .
C6 C7 1.373(5) .
C6 H6 0.96(5) .
C7 C8 1.384(5) .
C7 H7 0.97(4) .
C8 H8 0.87(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O3 0.78(5) 1.95(5) 2.719(3) 174(6) 3
O1 H1B O2 0.76(5) 1.98(5) 2.727(3) 166(5) 1_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Zn1 O2 C1 -124.89(17) . . . .
O1 Zn1 O2 C1 -15.3(2) 2_556 . . .
O2 Zn1 O2 C1 91.50(16) 2_556 . . .
O3 Zn1 O2 C1 -2.88(15) . . . .
O3 Zn1 O2 C1 149.99(16) 2_556 . . .
C1 Zn1 O2 C1 120.73(17) 2_556 . . .
O1 Zn1 O3 C1 83.44(18) . . . .
O1 Zn1 O3 C1 175.29(17) 2_556 . . .
O2 Zn1 O3 C1 2.87(14) . . . .
O2 Zn1 O3 C1 -86.00(15) 2_556 . . .
O3 Zn1 O3 C1 -45.94(14) 2_556 . . .
C1 Zn1 O3 C1 -69.74(19) 2_556 . . .
Zn1 O2 C1 O3 5.3(3) . . . .
Zn1 O2 C1 C2 -174.2(2) . . . .
Zn1 O3 C1 O2 -4.8(2) . . . .
Zn1 O3 C1 C2 174.7(2) . . . .
O1 Zn1 C1 O2 62.82(18) . . . .
O1 Zn1 C1 O2 169.86(16) 2_556 . . .
O2 Zn1 C1 O2 -89.36(18) 2_556 . . .
O3 Zn1 C1 O2 175.0(3) . . . .
O3 Zn1 C1 O2 -34.86(18) 2_556 . . .
C1 Zn1 C1 O2 -63.45(15) 2_556 . . .
O1 Zn1 C1 O3 -112.16(16) . . . .
O1 Zn1 C1 O3 -5.12(18) 2_556 . . .
O2 Zn1 C1 O3 -175.0(3) . . . .
O2 Zn1 C1 O3 95.66(15) 2_556 . . .
O3 Zn1 C1 O3 150.15(13) 2_556 . . .
C1 Zn1 C1 O3 121.57(16) 2_556 . . .
O1 Zn1 C1 C2 131(2) . . . .
O1 Zn1 C1 C2 -121(2) 2_556 . . .
O2 Zn1 C1 C2 69(2) . . . .
O2 Zn1 C1 C2 -21(2) 2_556 . . .
O3 Zn1 C1 C2 -116(2) . . . .
O3 Zn1 C1 C2 34(2) 2_556 . . .
C1 Zn1 C1 C2 5(2) 2_556 . . .
O2 C1 C2 O4 2.8(4) . . . .
O3 C1 C2 O4 -176.7(2) . . . .
Zn1 C1 C2 O4 -63(2) . . . .
C1 C2 O4 C3 -175.9(2) . . . .
C2 O4 C3 C8 -1.9(4) . . . .
C2 O4 C3 C4 178.2(3) . . . .
O4 C3 C4 C5 -179.6(3) . . . .
C8 C3 C4 C5 0.5(5) . . . .
C3 C4 C5 C6 0.6(6) . . . .
C4 C5 C6 C7 -1.5(6) . . . .
C5 C6 C7 C8 1.3(6) . . . .
C6 C7 C8 C3 -0.2(5) . . . .
O4 C3 C8 C7 179.4(3) . . . .
C4 C3 C8 C7 -0.7(5) . . . .
