#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:23:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180503 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/72/7217255.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_7217255
loop_
_publ_author_name
'Liu, Shuang-De'
'Kuo, Bing-Chiuan'
'Liu, Yen-Wen'
'Lee, Jing-Yi'
'Wong, Kwun Yip'
'Lee, Hon Man'
_publ_section_title
;
 Tuning of net architectures of Ni(ii) and Zn(ii) coordination polymers
 using isomeric organic linkers
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              8874
_journal_paper_doi               10.1039/C4CE01072H
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C21 H15 N3 O7 Zn, H2 O'
_chemical_formula_sum            'C21 H17 N3 O8 Zn'
_chemical_formula_weight         504.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.5580(10)
_cell_angle_beta                 90.9790(10)
_cell_angle_gamma                93.6880(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2889(4)
_cell_length_b                   9.7098(5)
_cell_length_c                   13.6547(7)
_cell_measurement_reflns_used    2547
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.5
_cell_volume                     959.59(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'DIAMOND (Brandenburg, 2006)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_unetI/netI     0.1061
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9880
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.50
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7754
_exptl_absorpt_correction_T_min  0.7305
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.917
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3851
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0788
_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)+(0.1659P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2498
_reflns_number_gt                2902
_reflns_number_total             3851
_reflns_threshold_expression     I>2σ
_cod_data_source_file            c4ce01072h2.cif
_cod_data_source_block           sdl25701
_cod_depositor_comments
'Adding full bibliography for 7217251--7217256.cif.'
_cod_database_code               7217255
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.4084(7) 0.0024(6) 0.7436(4) 0.0323(11) Uani 1 1 d .
H1A H 0.4039 0.0951 0.7725 0.039 Uiso 1 1 calc R
C2 C 0.3382(7) -0.0445(6) 0.6525(4) 0.0308(11) Uani 1 1 d .
C3 C 0.4638(7) -0.2155(6) 0.7242(4) 0.0292(10) Uani 1 1 d .
C4 C 0.5112(7) -0.3514(6) 0.7336(4) 0.0338(11) Uani 1 1 d .
H4 H 0.5762 -0.3722 0.7907 0.041 Uiso 1 1 calc R
C5 C 0.4631(8) -0.4535(6) 0.6600(5) 0.0372(12) Uani 1 1 d .
H5A H 0.4953 -0.5459 0.6651 0.045 Uiso 1 1 calc R
C6 C 0.3651(8) -0.4204(6) 0.5762(4) 0.0373(13) Uani 1 1 d .
H6 H 0.3290 -0.4918 0.5258 0.045 Uiso 1 1 calc R
C7 C 0.3218(8) -0.2888(6) 0.5664(4) 0.0355(12) Uani 1 1 d .
H7 H 0.2568 -0.2679 0.5094 0.043 Uiso 1 1 calc R
C8 C 0.2649(7) 0.0355(6) 0.5776(4) 0.0317(11) Uani 1 1 d .
C9 C 0.2712(7) -0.0053(6) 0.4767(4) 0.0331(11) Uani 1 1 d .
H9 H 0.3219 -0.0899 0.4538 0.040 Uiso 1 1 calc R
C10 C 0.2032(8) 0.0785(6) 0.4112(4) 0.0355(12) Uani 1 1 d .
H10 H 0.2043 0.0481 0.3430 0.043 Uiso 1 1 calc R
C11 C 0.1304(8) 0.2429(6) 0.5354(4) 0.0361(12) Uani 1 1 d .
H11 H 0.0834 0.3300 0.5555 0.043 Uiso 1 1 calc R
C12 C 0.1918(8) 0.1629(6) 0.6068(4) 0.0345(12) Uani 1 1 d .
H12 H 0.1844 0.1941 0.6747 0.041 Uiso 1 1 calc R
C13 C 0.6644(7) 0.2212(5) 0.9555(4) 0.0303(11) Uani 1 1 d .
C14 C 0.7431(7) 0.3425(5) 1.0231(4) 0.0295(11) Uani 1 1 d .
C15 C 0.7301(7) 0.4777(5) 0.9973(4) 0.0294(11) Uani 1 1 d .
H15 H 0.6706 0.4926 0.9371 0.035 Uiso 1 1 calc R
C16 C 0.8042(7) 0.5905(5) 1.0594(4) 0.0289(10) Uani 1 1 d .
C17 C 0.8951(7) 0.5675(5) 1.1464(4) 0.0293(10) Uani 1 1 d .
H17 H 0.9473 0.6440 1.1886 0.035 Uiso 1 1 calc R
C18 C 0.9103(7) 0.4322(5) 1.1720(4) 0.0292(10) Uani 1 1 d .
C19 C 0.8326(7) 0.3212(5) 1.1100(4) 0.0284(10) Uani 1 1 d .
H19 H 0.8411 0.2294 1.1274 0.034 Uiso 1 1 calc R
C20 C 1.0011(7) 0.4075(6) 1.2672(4) 0.0305(11) Uani 1 1 d .
C21 C 0.7854(7) -0.2636(6) 1.0333(4) 0.0320(11) Uani 1 1 d .
N1 N 0.3727(6) -0.1857(5) 0.6399(3) 0.0292(9) Uani 1 1 d .
N2 N 0.4864(6) -0.1004(5) 0.7884(3) 0.0307(9) Uani 1 1 d .
N3 N 0.1354(6) 0.2011(5) 0.4387(4) 0.0338(10) Uani 1 1 d .
O1 O 0.8898(5) -0.0350(4) 0.8418(3) 0.0365(9) Uani 1 1 d .
O2 O 0.6427(5) 0.1050(4) 0.9947(3) 0.0326(8) Uani 1 1 d .
O3 O 0.6249(6) 0.2363(4) 0.8698(3) 0.0398(9) Uani 1 1 d .
O4 O 1.0537(6) 0.5039(4) 1.3295(3) 0.0376(9) Uani 1 1 d .
O5 O 1.0153(6) 0.2773(4) 1.2797(3) 0.0352(9) Uani 1 1 d .
H5 H 1.0672 0.2710 1.3344 0.053 Uiso 1 1 calc R
O6 O 0.8503(6) -0.1642(4) 1.0901(3) 0.0385(9) Uani 1 1 d .
O7 O 0.6959(5) -0.2535(4) 0.9532(3) 0.0341(8) Uani 1 1 d .
O8 O 0.2868(7) 0.7386(5) 0.3238(3) 0.0522(12) Uani 1 1 d D
H8B H 0.2207 0.6782 0.3530 0.063 Uiso 1 1 d RD
H8A H 0.3205 0.7781 0.2714 0.063 Uiso 1 1 d RD
Zn1 Zn 0.63864(8) -0.07261(6) 0.91446(4) 0.0309(3) 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_3
C2 C1 N2 111.7(5) .
C2 C1 H1A 124.2 .
N2 C1 H1A 124.2 .
C1 C2 N1 105.2(5) .
C1 C2 C8 128.3(5) .
N1 C2 C8 126.0(5) .
N2 C3 N1 109.9(5) .
N2 C3 C4 130.2(5) .
N1 C3 C4 119.8(5) .
C5 C4 C3 119.4(5) .
C5 C4 H4 120.3 .
C3 C4 H4 120.3 .
C4 C5 C6 119.4(5) .
C4 C5 H5A 120.3 .
C6 C5 H5A 120.3 .
C7 C6 C5 121.2(5) .
C7 C6 H6 119.4 .
C5 C6 H6 119.4 .
C6 C7 N1 119.3(5) .
C6 C7 H7 120.3 .
N1 C7 H7 120.3 .
C9 C8 C12 117.8(5) .
C9 C8 C2 123.1(5) .
C12 C8 C2 119.0(5) .
C10 C9 C8 119.2(5) .
C10 C9 H9 120.4 .
C8 C9 H9 120.4 .
N3 C10 C9 123.3(6) .
N3 C10 H10 118.4 .
C9 C10 H10 118.4 .
N3 C11 C12 122.1(5) .
N3 C11 H11 118.9 .
C12 C11 H11 118.9 .
C11 C12 C8 119.3(5) .
C11 C12 H12 120.4 .
C8 C12 H12 120.4 .
O3 C13 O2 124.6(5) .
O3 C13 C14 120.0(5) .
O2 C13 C14 115.4(5) .
C19 C14 C15 119.7(5) .
C19 C14 C13 120.2(5) .
C15 C14 C13 120.1(5) .
C16 C15 C14 120.3(5) .
C16 C15 H15 119.9 .
C14 C15 H15 119.9 .
C15 C16 C17 119.4(5) .
C15 C16 C21 120.4(5) 1_565
C17 C16 C21 120.2(5) 1_565
C16 C17 C18 120.5(5) .
C16 C17 H17 119.7 .
C18 C17 H17 119.7 .
C19 C18 C17 119.2(5) .
C19 C18 C20 120.2(5) .
C17 C18 C20 120.6(5) .
C14 C19 C18 120.9(5) .
C14 C19 H19 119.6 .
C18 C19 H19 119.6 .
O4 C20 O5 123.4(5) .
O4 C20 C18 122.1(5) .
O5 C20 C18 114.5(5) .
O6 C21 O7 125.0(5) .
O6 C21 C16 119.6(5) 1_545
O7 C21 C16 115.4(5) 1_545
C7 N1 C3 120.8(5) .
C7 N1 C2 131.8(5) .
C3 N1 C2 107.2(4) .
C3 N2 C1 106.0(5) .
C3 N2 Zn1 128.0(4) .
C1 N2 Zn1 125.3(4) .
C10 N3 C11 118.4(5) .
C13 O2 Zn1 121.2(3) .
C13 O2 Zn1 115.7(3) 2_657
Zn1 O2 Zn1 100.29(15) 2_657
C20 O5 H5 109.5 .
C21 O7 Zn1 120.8(4) .
H8B O8 H8A 152.1 .
O2 Zn1 O7 128.96(17) .
O2 Zn1 N2 119.22(18) .
O7 Zn1 N2 108.89(18) .
O2 Zn1 O1 97.11(16) .
O7 Zn1 O1 95.57(16) .
N2 Zn1 O1 93.94(17) .
O2 Zn1 O2 79.71(15) 2_657
O7 Zn1 O2 85.57(15) 2_657
N2 Zn1 O2 88.72(16) 2_657
O1 Zn1 O2 176.59(14) 2_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.363(8) .
C1 N2 1.368(7) .
C1 H1A 0.9500 .
C2 N1 1.405(7) .
C2 C8 1.457(8) .
C3 N2 1.351(7) .
C3 N1 1.383(7) .
C3 C4 1.402(8) .
C4 C5 1.367(8) .
C4 H4 0.9500 .
C5 C6 1.412(9) .
C5 H5A 0.9500 .
C6 C7 1.354(8) .
C6 H6 0.9500 .
C7 N1 1.376(7) .
C7 H7 0.9500 .
C8 C9 1.398(8) .
C8 C12 1.404(8) .
C9 C10 1.374(9) .
C9 H9 0.9500 .
C10 N3 1.340(7) .
C10 H10 0.9500 .
C11 N3 1.346(8) .
C11 C12 1.390(8) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 O3 1.225(7) .
C13 O2 1.297(7) .
C13 C14 1.501(7) .
C14 C19 1.383(8) .
C14 C15 1.401(7) .
C15 C16 1.392(7) .
C15 H15 0.9500 .
C16 C17 1.394(8) .
C16 C21 1.507(7) 1_565
C17 C18 1.403(8) .
C17 H17 0.9500 .
C18 C19 1.388(7) .
C18 C20 1.495(7) .
C19 H19 0.9500 .
C20 O4 1.238(7) .
C20 O5 1.303(7) .
C21 O6 1.241(7) .
C21 O7 1.280(7) .
C21 C16 1.507(7) 1_545
N2 Zn1 2.019(5) .
O1 Zn1 2.125(4) .
O2 Zn1 1.950(4) .
O2 Zn1 2.433(4) 2_657
O5 H5 0.8400 .
O7 Zn1 1.950(4) .
O8 H8B 0.8663 .
O8 H8A 0.8758 .
Zn1 O2 2.433(4) 2_657
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_4
N2 C1 C2 N1 0.6(6) . .
N2 C1 C2 C8 -171.9(5) . .
N2 C3 C4 C5 175.8(5) . .
N1 C3 C4 C5 -1.4(8) . .
C3 C4 C5 C6 -0.6(8) . .
C4 C5 C6 C7 1.6(8) . .
C5 C6 C7 N1 -0.6(8) . .
C1 C2 C8 C9 150.9(6) . .
N1 C2 C8 C9 -20.2(8) . .
C1 C2 C8 C12 -26.0(8) . .
N1 C2 C8 C12 162.9(5) . .
C12 C8 C9 C10 -1.3(8) . .
C2 C8 C9 C10 -178.2(5) . .
C8 C9 C10 N3 2.2(8) . .
N3 C11 C12 C8 1.3(8) . .
C9 C8 C12 C11 -0.4(8) . .
C2 C8 C12 C11 176.7(5) . .
O3 C13 C14 C19 -162.7(5) . .
O2 C13 C14 C19 17.6(7) . .
O3 C13 C14 C15 15.6(8) . .
O2 C13 C14 C15 -164.0(5) . .
C19 C14 C15 C16 -1.1(8) . .
C13 C14 C15 C16 -179.5(5) . .
C14 C15 C16 C17 1.6(7) . .
C14 C15 C16 C21 -178.1(5) . 1_565
C15 C16 C17 C18 -0.8(8) . .
C21 C16 C17 C18 178.9(5) 1_565 .
C16 C17 C18 C19 -0.4(8) . .
C16 C17 C18 C20 -177.5(5) . .
C15 C14 C19 C18 -0.1(8) . .
C13 C14 C19 C18 178.3(5) . .
C17 C18 C19 C14 0.8(8) . .
C20 C18 C19 C14 177.9(5) . .
C19 C18 C20 O4 -171.8(5) . .
C17 C18 C20 O4 5.3(8) . .
C19 C18 C20 O5 6.5(7) . .
C17 C18 C20 O5 -176.4(5) . .
C6 C7 N1 C3 -1.4(7) . .
C6 C7 N1 C2 -175.8(5) . .
N2 C3 N1 C7 -175.3(4) . .
C4 C3 N1 C7 2.4(7) . .
N2 C3 N1 C2 0.4(5) . .
C4 C3 N1 C2 178.1(5) . .
C1 C2 N1 C7 174.4(5) . .
C8 C2 N1 C7 -12.9(9) . .
C1 C2 N1 C3 -0.6(5) . .
C8 C2 N1 C3 172.1(5) . .
N1 C3 N2 C1 0.0(5) . .
C4 C3 N2 C1 -177.4(5) . .
N1 C3 N2 Zn1 -170.7(3) . .
C4 C3 N2 Zn1 11.9(8) . .
C2 C1 N2 C3 -0.4(6) . .
C2 C1 N2 Zn1 170.6(4) . .
C9 C10 N3 C11 -1.3(8) . .
C12 C11 N3 C10 -0.5(8) . .
O3 C13 O2 Zn1 25.1(7) . .
C14 C13 O2 Zn1 -155.2(3) . .
O3 C13 O2 Zn1 -96.4(6) . 2_657
C14 C13 O2 Zn1 83.2(5) . 2_657
O6 C21 O7 Zn1 -3.6(7) . .
C16 C21 O7 Zn1 174.2(3) 1_545 .
C13 O2 Zn1 O7 155.7(4) . .
Zn1 O2 Zn1 O7 -75.6(2) 2_657 .
C13 O2 Zn1 N2 -46.0(4) . .
Zn1 O2 Zn1 N2 82.7(2) 2_657 .
C13 O2 Zn1 O1 52.6(4) . .
Zn1 O2 Zn1 O1 -178.75(15) 2_657 .
C13 O2 Zn1 O2 -128.7(5) . 2_657
Zn1 O2 Zn1 O2 0.0 2_657 2_657
C21 O7 Zn1 O2 -17.1(5) . .
C21 O7 Zn1 N2 -177.2(4) . .
C21 O7 Zn1 O1 86.7(4) . .
C21 O7 Zn1 O2 -90.0(4) . 2_657
C3 N2 Zn1 O2 -178.9(4) . .
C1 N2 Zn1 O2 12.1(5) . .
C3 N2 Zn1 O7 -16.5(5) . .
C1 N2 Zn1 O7 174.4(4) . .
C3 N2 Zn1 O1 80.7(4) . .
C1 N2 Zn1 O1 -88.3(4) . .
C3 N2 Zn1 O2 -101.4(4) . 2_657
C1 N2 Zn1 O2 89.5(4) . 2_657
