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#$Date: 2016-03-26 18:04:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180410 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/79/7207970.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_7207970
loop_
_publ_author_name
'Ji, Can'
'Li, Bo'
'Ma, Ming-Li'
'Zang, Shuang-Quan'
'Hou, Hong-Wei'
'Mak, Thomas C. W.'
_publ_section_title
;
 A series of five divalent zinc and cadmium coordination polymers based on
 a new bifunctional ligand: syntheses, crystal structures, and properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3951
_journal_paper_doi               10.1039/c2ce06720j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C30 H30 N8 O6 Zn, 3(H2 O)'
_chemical_formula_sum            'C30 H36 N8 O9 Zn'
_chemical_formula_weight         718.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 136.399(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.804(4)
_cell_length_b                   9.7779(6)
_cell_length_c                   18.861(10)
_cell_measurement_reflns_used    3741
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.1348
_cell_measurement_theta_min      3.1260
_cell_volume                     3282(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7798
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.8808
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(2009)
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.600
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0681
_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)+(0.1530P)²+12.6341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2273
_refine_ls_wR_factor_ref         0.2404
_reflns_number_gt                2420
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06720j.txt
_cod_data_source_block           c
_cod_original_cell_volume        3281.8(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.0000 0.15565(8) -0.2500 0.0391(4) Uani 1 2 d SD
O1W O 0.04813(19) 0.3188(3) -0.2717(3) 0.0333(8) Uani 1 1 d D
H1WA H 0.0355 0.3147 -0.3273 0.050 Uiso 1 1 d RD
H1WB H 0.0429 0.3993 -0.2617 0.050 Uiso 1 1 d RD
O2 O 0.3917(2) 0.1761(4) 0.5702(3) 0.0445(10) Uani 1 1 d .
O1 O 0.43887(19) 0.1111(4) 0.5135(3) 0.0385(8) Uani 1 1 d .
N2 N 0.2147(2) 0.2578(4) 0.0703(3) 0.0311(9) Uani 1 1 d .
N1 N 0.1125(2) 0.1737(4) -0.0819(3) 0.0321(9) Uani 1 1 d .
C1 C 0.3903(2) 0.1702(4) 0.5028(3) 0.0240(9) Uani 1 1 d D
C5 C 0.2000(2) 0.3470(4) 0.2098(3) 0.0257(10) Uani 1 1 d .
H5 H 0.1586 0.3867 0.1468 0.031 Uiso 1 1 calc R
C4 C 0.2654(2) 0.3243(4) 0.2351(3) 0.0262(9) Uani 1 1 d .
C7 C 0.2585(2) 0.2583(4) 0.3724(3) 0.0220(9) Uani 1 1 d .
H7 H 0.2562 0.2380 0.4182 0.026 Uiso 1 1 calc R
C2 C 0.3246(2) 0.2348(4) 0.4005(3) 0.0217(8) Uani 1 1 d D
C13 C 0.1492(2) 0.2848(5) -0.0268(3) 0.0309(10) Uani 1 1 d .
H13 H 0.1315 0.3729 -0.0525 0.037 Uiso 1 1 calc R
C6 C 0.1953(2) 0.3125(4) 0.2753(3) 0.0240(9) Uani 1 1 d .
C3 C 0.3276(2) 0.2661(4) 0.3310(3) 0.0245(9) Uani 1 1 d .
H3 H 0.3711 0.2482 0.3486 0.029 Uiso 1 1 calc R
C12 C 0.2666(3) 0.3509(5) 0.1573(4) 0.0348(11) Uani 1 1 d .
H12A H 0.2520 0.4448 0.1335 0.042 Uiso 1 1 calc R
H12B H 0.3170 0.3373 0.1891 0.042 Uiso 1 1 calc R
C8 C 0.1220(2) 0.3258(4) 0.2435(4) 0.0269(9) Uani 1 1 d .
H8A H 0.1320 0.3604 0.3007 0.032 Uiso 1 1 calc R
H8B H 0.0890 0.3899 0.1869 0.032 Uiso 1 1 calc R
C15 C 0.2196(4) 0.1168(7) 0.0773(4) 0.075(2) Uani 1 1 d .
H15 H 0.2586 0.0649 0.1348 0.090 Uiso 1 1 calc R
C14 C 0.1554(4) 0.0692(6) -0.0174(4) 0.068(2) Uani 1 1 d .
H14 H 0.1432 -0.0228 -0.0347 0.082 Uiso 1 1 calc R
O2W O 0.0000 0.4545(4) 0.2500 0.0285(10) Uani 1 2 d S
H2WA H 0.0273 0.4051 0.3024 0.031(13) Uiso 1 1 d R
O3W O 0.5122(2) 0.1503(3) 0.4614(3) 0.0401(9) Uani 1 1 d D
H3WA H 0.4864 0.1461 0.4739 0.060 Uiso 1 1 d RD
H3WB H 0.5328 0.0733 0.4755 0.060 Uiso 1 1 d RD
N3 N 0.08554(19) 0.1912(4) 0.2120(3) 0.0239(8) Uani 1 1 d .
C11 C 0.0687(2) 0.1234(5) 0.2549(3) 0.0267(9) Uani 1 1 d .
H11 H 0.0782 0.1564 0.3097 0.032 Uiso 1 1 calc R
C9 C 0.0639(3) 0.1106(5) 0.1348(3) 0.0356(11) Uani 1 1 d .
H9 H 0.0688 0.1300 0.0916 0.043 Uiso 1 1 calc R
N4 N 0.0372(2) 0.0051(4) 0.2104(3) 0.0279(8) Uani 1 1 d .
C10 C 0.0338(3) -0.0039(5) 0.1345(4) 0.0355(11) Uani 1 1 d .
H10 H 0.0139 -0.0772 0.0897 0.043 Uiso 1 1 calc R
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
N4 Zn1 N4 90.52(19) 6 5
N4 Zn1 O1W 90.61(13) 6 .
N4 Zn1 O1W 173.94(12) 5 .
N4 Zn1 O1W 173.94(13) 6 2_554
N4 Zn1 O1W 90.61(13) 5 2_554
O1W Zn1 O1W 88.90(18) . 2_554
N4 Zn1 N1 95.56(14) 6 .
N4 Zn1 N1 90.70(14) 5 .
O1W Zn1 N1 83.26(14) . .
O1W Zn1 N1 90.38(14) 2_554 .
N4 Zn1 N1 90.70(14) 6 2_554
N4 Zn1 N1 95.56(14) 5 2_554
O1W Zn1 N1 90.38(14) . 2_554
O1W Zn1 N1 83.26(14) 2_554 2_554
N1 Zn1 N1 171.1(2) . 2_554
Zn1 O1W H1WA 115.4 . .
Zn1 O1W H1WB 115.2 . .
H1WA O1W H1WB 110.0 . .
C13 N2 C15 105.3(4) . .
C13 N2 C12 129.5(4) . .
C15 N2 C12 124.7(4) . .
C13 N1 C14 105.2(4) . .
C13 N1 Zn1 128.8(3) . .
C14 N1 Zn1 125.9(3) . .
O2 C1 O1 124.7(4) . .
O2 C1 C2 117.5(4) . .
O1 C1 C2 117.9(4) . .
C6 C5 C4 121.7(4) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C4 C3 118.4(4) . .
C5 C4 C12 120.6(4) . .
C3 C4 C12 120.8(4) . .
C2 C7 C6 120.4(4) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C2 C3 119.4(3) . .
C7 C2 C1 119.5(4) . .
C3 C2 C1 121.1(4) . .
N1 C13 N2 113.0(4) . .
N1 C13 H13 123.5 . .
N2 C13 H13 123.5 . .
C5 C6 C7 119.5(4) . .
C5 C6 C8 121.4(4) . .
C7 C6 C8 119.0(4) . .
C4 C3 C2 120.5(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
N2 C12 C4 109.7(4) . .
N2 C12 H12A 109.7 . .
C4 C12 H12A 109.7 . .
N2 C12 H12B 109.7 . .
C4 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N3 C8 C6 109.4(3) . .
N3 C8 H8A 109.8 . .
C6 C8 H8A 109.8 . .
N3 C8 H8B 109.8 . .
C6 C8 H8B 109.8 . .
H8A C8 H8B 108.2 . .
C14 C15 N2 106.0(5) . .
C14 C15 H15 127.0 . .
N2 C15 H15 127.0 . .
N1 C14 C15 110.5(5) . .
N1 C14 H14 124.8 . .
C15 C14 H14 124.8 . .
H3WA O3W H3WB 107.9 . .
C11 N3 C9 107.2(4) . .
C11 N3 C8 126.3(4) . .
C9 N3 C8 126.5(4) . .
N4 C11 N3 111.9(4) . .
N4 C11 H11 124.0 . .
N3 C11 H11 124.0 . .
C10 C9 N3 105.6(4) . .
C10 C9 H9 127.2 . .
N3 C9 H9 127.2 . .
C11 N4 C10 105.4(4) . .
C11 N4 Zn1 128.7(3) . 5
C10 N4 Zn1 125.8(3) . 5
C9 C10 N4 109.8(4) . .
C9 C10 H10 125.1 . .
N4 C10 H10 125.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 2.233(4) 6
Zn1 N4 2.233(4) 5
Zn1 O1W 2.234(3) .
Zn1 O1W 2.234(3) 2_554
Zn1 N1 2.276(4) .
Zn1 N1 2.276(4) 2_554
O1W H1WA 0.8440 .
O1W H1WB 0.8436 .
O2 C1 1.248(6) .
O1 C1 1.256(5) .
N2 C13 1.341(6) .
N2 C15 1.383(7) .
N2 C12 1.459(6) .
N1 C13 1.316(6) .
N1 C14 1.342(7) .
C1 C2 1.503(5) .
C5 C6 1.367(6) .
C5 C4 1.399(6) .
C5 H5 0.9300 .
C4 C3 1.402(6) .
C4 C12 1.514(6) .
C7 C2 1.389(6) .
C7 C6 1.403(6) .
C7 H7 0.9300 .
C2 C3 1.403(6) .
C13 H13 0.9300 .
C6 C8 1.521(6) .
C3 H3 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C8 N3 1.470(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C15 C14 1.366(9) .
C15 H15 0.9300 .
C14 H14 0.9300 .
O2W H2WA 0.8356 .
O3W H3WA 0.8525 .
O3W H3WB 0.8450 .
N3 C11 1.339(6) .
N3 C9 1.370(6) .
C11 N4 1.310(6) .
C11 H11 0.9300 .
C9 C10 1.360(7) .
C9 H9 0.9300 .
N4 C10 1.372(6) .
N4 Zn1 2.233(4) 5
C10 H10 0.9300 .
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
O3W H3WA O1 0.85 1.87 2.718(5) 170.6 .
O2W H2WA O2 0.84 1.87 2.687(4) 164.9 7_556
O1W H1WB O2W 0.84 1.92 2.713(5) 157.2 5_565
O1W H1WA O3W 0.84 1.88 2.691(5) 162.2 7
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
N4 Zn1 N1 C13 134.9(4) 6 .
N4 Zn1 N1 C13 -134.5(4) 5 .
O1W Zn1 N1 C13 44.9(4) . .
O1W Zn1 N1 C13 -43.9(4) 2_554 .
N4 Zn1 N1 C14 -45.7(6) 6 .
N4 Zn1 N1 C14 44.8(6) 5 .
O1W Zn1 N1 C14 -135.7(6) . .
O1W Zn1 N1 C14 135.5(6) 2_554 .
C6 C5 C4 C3 -0.8(6) . .
C6 C5 C4 C12 174.1(4) . .
C6 C7 C2 C3 0.2(6) . .
C6 C7 C2 C1 -177.0(4) . .
O2 C1 C2 C7 -20.3(6) . .
O1 C1 C2 C7 157.8(4) . .
O2 C1 C2 C3 162.6(4) . .
O1 C1 C2 C3 -19.3(6) . .
C14 N1 C13 N2 1.1(6) . .
Zn1 N1 C13 N2 -179.4(3) . .
C15 N2 C13 N1 -0.5(6) . .
C12 N2 C13 N1 -172.0(4) . .
C4 C5 C6 C7 2.8(6) . .
C4 C5 C6 C8 -174.5(4) . .
C2 C7 C6 C5 -2.5(6) . .
C2 C7 C6 C8 174.9(4) . .
C5 C4 C3 C2 -1.5(6) . .
C12 C4 C3 C2 -176.4(4) . .
C7 C2 C3 C4 1.8(6) . .
C1 C2 C3 C4 179.0(4) . .
C13 N2 C12 C4 110.4(5) . .
C15 N2 C12 C4 -59.7(7) . .
C5 C4 C12 N2 -64.1(6) . .
C3 C4 C12 N2 110.7(5) . .
C5 C6 C8 N3 99.4(5) . .
C7 C6 C8 N3 -77.9(5) . .
C13 N2 C15 C14 -0.3(8) . .
C12 N2 C15 C14 171.7(6) . .
C13 N1 C14 C15 -1.3(9) . .
Zn1 N1 C14 C15 179.2(5) . .
N2 C15 C14 N1 1.0(10) . .
C6 C8 N3 C11 119.8(4) . .
C6 C8 N3 C9 -58.7(6) . .
C9 N3 C11 N4 -0.5(5) . .
C8 N3 C11 N4 -179.2(4) . .
C11 N3 C9 C10 0.6(5) . .
C8 N3 C9 C10 179.3(4) . .
N3 C11 N4 C10 0.2(5) . .
N3 C11 N4 Zn1 177.9(3) . 5
N3 C9 C10 N4 -0.4(6) . .
C11 N4 C10 C9 0.2(5) . .
Zn1 N4 C10 C9 -177.7(3) 5 .
