#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:52:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180402 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/71/7207145.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_7207145
loop_
_publ_author_name
'Kong, Guo-Qiang'
'Wu, Chuan-De'
_publ_section_title
;
 Five coordination networks based on zwitterionic ligands: synthesis,
 crystal structures and optical properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              847
_journal_paper_doi               10.1039/c1ce06052j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H16 N2 O10 Zn'
_chemical_formula_weight         461.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.543(10)
_cell_angle_beta                 95.451(10)
_cell_angle_gamma                98.716(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0505(9)
_cell_length_b                   7.7448(9)
_cell_length_c                   8.4534(9)
_cell_measurement_reflns_used    2793
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.96
_cell_volume                     430.17(9)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2793
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.96
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.799
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0434
_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)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                1966
_reflns_number_total             2256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06052j.txt
_cod_data_source_block           New4
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7207145
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
Zn1 Zn 0.08396(7) -0.11872(7) 0.80968(7) 0.0296(2) Uani 1 1 d .
O1 O -0.3028(9) -0.1760(8) 0.6166(9) 0.0594(18) Uani 1 1 d .
O2 O -0.0514(7) 0.0509(7) 0.7274(6) 0.0390(12) Uani 1 1 d .
O3 O -0.8720(7) 0.6881(6) 0.6101(5) 0.0334(11) Uani 1 1 d .
O4 O -0.7425(10) 0.5466(9) 0.7718(7) 0.0649(19) Uani 1 1 d .
O5 O 0.3335(7) 0.0491(7) 0.8941(6) 0.0374(12) Uani 1 1 d .
O6 O 0.4834(8) -0.0052(8) 1.1139(8) 0.0506(16) Uani 1 1 d .
O7 O 0.9457(7) 0.8003(7) 0.9718(6) 0.0380(12) Uani 1 1 d .
O8 O 1.0294(8) 1.0768(7) 1.1700(7) 0.0428(13) Uani 1 1 d .
O101 O 0.2709(10) -0.2736(8) 1.2326(8) 0.0618(17) Uani 1 1 d .
H10A H 0.3288 -0.1992 1.1949 0.074 Uiso 1 1 d .
H10B H 0.2680 -0.3834 1.1965 0.074 Uiso 1 1 d .
O102 O 0.0745(11) -0.6201(10) 1.0340(8) 0.079(2) Uani 1 1 d .
H10C H 0.0630 -0.5567 0.9720 0.095 Uiso 1 1 d .
H10D H 0.0422 -0.7120 0.9526 0.095 Uiso 1 1 d .
N1 N -0.5579(8) 0.3544(8) 0.5333(7) 0.0288(13) Uani 1 1 d .
N2 N 0.7576(9) 0.6466(8) 1.1824(8) 0.0278(13) Uani 1 1 d .
C1 C -0.2254(10) -0.0139(10) 0.6576(9) 0.0308(16) Uani 1 1 d .
C2 C -0.3426(10) 0.1159(9) 0.6157(8) 0.0276(15) Uani 1 1 d .
C3 C -0.2654(11) 0.3044(10) 0.6505(10) 0.0358(18) Uani 1 1 d .
H3A H -0.1382 0.3523 0.7034 0.043 Uiso 1 1 calc R
C4 C -0.3772(12) 0.4171(12) 0.6066(11) 0.035(2) Uani 1 1 d .
H4A H -0.3240 0.5410 0.6290 0.042 Uiso 1 1 calc R
C5 C -0.6361(12) 0.1776(11) 0.4997(10) 0.0366(18) Uani 1 1 d .
H5A H -0.7636 0.1340 0.4462 0.044 Uiso 1 1 calc R
C6 C -0.5309(11) 0.0574(10) 0.5429(9) 0.0340(16) Uani 1 1 d .
H6A H -0.5899 -0.0648 0.5219 0.041 Uiso 1 1 calc R
C7 C -0.6760(11) 0.4800(10) 0.4914(9) 0.0348(17) Uani 1 1 d .
H7A H -0.7757 0.4105 0.3970 0.042 Uiso 1 1 calc R
H7B H -0.5943 0.5715 0.4581 0.042 Uiso 1 1 calc R
C8 C -0.7716(9) 0.5775(9) 0.6394(9) 0.0290(15) Uani 1 1 d .
C9 C 0.4509(10) 0.0902(10) 1.0257(9) 0.0342(16) Uani 1 1 d .
C10 C 0.5677(10) 0.2857(10) 1.0786(9) 0.0286(15) Uani 1 1 d .
C11 C 0.7139(10) 0.3533(10) 1.2152(9) 0.0349(16) Uani 1 1 d .
H11A H 0.7486 0.2760 1.2740 0.042 Uiso 1 1 calc R
C12 C 0.8073(10) 0.5325(10) 1.2638(8) 0.0311(16) Uani 1 1 d .
H12A H 0.9067 0.5761 1.3546 0.037 Uiso 1 1 calc R
C13 C 0.6159(10) 0.5868(10) 1.0486(9) 0.0277(15) Uani 1 1 d .
H13A H 0.5816 0.6671 0.9931 0.033 Uiso 1 1 calc R
C14 C 0.5231(12) 0.4052(13) 0.9957(10) 0.0328(19) Uani 1 1 d .
H14A H 0.4279 0.3625 0.9016 0.039 Uiso 1 1 calc R
C15 C 0.8490(10) 0.8440(9) 1.2429(9) 0.0336(16) Uani 1 1 d .
H15A H 0.9422 0.8666 1.3423 0.040 Uiso 1 1 calc R
H15B H 0.7496 0.9159 1.2760 0.040 Uiso 1 1 calc R
C16 C 0.9508(9) 0.9130(10) 1.1186(9) 0.0311(16) Uani 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Zn1 O7 117.5(2) . 1_445
O5 Zn1 O3 105.4(2) . 1_645
O7 Zn1 O3 117.3(2) 1_445 1_645
O5 Zn1 O2 96.8(2) . .
O7 Zn1 O2 110.6(2) 1_445 .
O3 Zn1 O2 107.00(19) 1_645 .
C1 O2 Zn1 115.7(5) . .
C8 O3 Zn1 115.5(4) . 1_465
C9 O5 Zn1 133.4(4) . .
C16 O7 Zn1 119.7(4) . 1_665
C4 N1 C5 120.1(6) . .
C4 N1 C7 120.2(6) . .
C5 N1 C7 119.7(6) . .
C12 N2 C13 121.0(6) . .
C12 N2 C15 120.7(6) . .
C13 N2 C15 118.2(6) . .
O1 C1 O2 124.9(6) . .
O1 C1 C2 117.3(6) . .
O2 C1 C2 117.7(6) . .
C6 C2 C3 116.5(7) . .
C6 C2 C1 121.2(6) . .
C3 C2 C1 122.2(6) . .
C4 C3 C2 120.1(7) . .
N1 C4 C3 121.5(8) . .
N1 C5 C6 121.1(7) . .
C2 C6 C5 120.7(7) . .
N1 C7 C8 111.9(5) . .
O4 C8 O3 126.3(7) . .
O4 C8 C7 119.5(6) . .
O3 C8 C7 114.2(6) . .
O6 C9 O5 128.8(7) . .
O6 C9 C10 117.7(7) . .
O5 C9 C10 113.6(6) . .
C14 C10 C11 117.5(7) . .
C14 C10 C9 120.2(7) . .
C11 C10 C9 122.3(6) . .
C12 C11 C10 120.2(6) . .
N2 C12 C11 120.8(6) . .
N2 C13 C14 118.9(6) . .
C10 C14 C13 121.5(8) . .
N2 C15 C16 115.4(6) . .
O8 C16 O7 126.2(6) . .
O8 C16 C15 115.4(6) . .
O7 C16 C15 118.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.950(5) .
Zn1 O7 1.951(4) 1_445
Zn1 O3 1.975(4) 1_645
Zn1 O2 1.981(4) .
O1 C1 1.220(9) .
O2 C1 1.266(8) .
O3 C8 1.255(7) .
O3 Zn1 1.975(4) 1_465
O4 C8 1.219(8) .
O5 C9 1.247(9) .
O6 C9 1.227(9) .
O7 C16 1.278(8) .
O7 Zn1 1.951(4) 1_665
O8 C16 1.230(8) .
N1 C4 1.313(10) .
N1 C5 1.329(9) .
N1 C7 1.470(8) .
N2 C12 1.338(9) .
N2 C13 1.350(9) .
N2 C15 1.477(9) .
C1 C2 1.494(9) .
C2 C6 1.357(10) .
C2 C3 1.408(10) .
C3 C4 1.367(11) .
C5 C6 1.383(10) .
C7 C8 1.528(9) .
C9 C10 1.521(10) .
C10 C14 1.372(10) .
C10 C11 1.384(10) .
C11 C12 1.363(9) .
C13 C14 1.376(11) .
C15 C16 1.507(9) .
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
O101 H10A O6 0.82 2.04 2.858(8) 176.6 .
O101 H10B O102 0.81 2.12 2.766(9) 137.5 .
O102 H10C O4 0.83 2.51 3.163(9) 136.7 1_645
O102 H10D O2 0.81 2.17 2.983(9) 176.8 1_545
