#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503517.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_4503517
loop_
_publ_author_name
'Wang, Guan-Hua'
'Li, Zhi-Gang'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
'Xu, Jing-Wei'
_publ_section_title
;
 Topological Diversity of Coordination Polymers Containing the Rigid
 Terephthalate and a Flexible N,N′-Type Ligand: Interpenetration,
 Polyrotaxane, and Polythreading
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1932
_journal_paper_doi               10.1021/cg701232n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C21 H22 N2 O6 Zn'
_chemical_formula_sum            'C21 H22 N2 O6 Zn'
_chemical_formula_weight         463.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 97.2990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.4758(6)
_cell_length_b                   17.8003(12)
_cell_length_c                   25.6003(17)
_cell_measurement_reflns_used    3634
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.29
_cell_volume                     4283.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11915
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.8611
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0377
_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)+(0.0548P)²+1.8091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                3487
_reflns_number_total             4238
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg701232n-file002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4503517
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 0.57656(3) 0.050637(15) 0.625743(11) 0.02693(11) Uani 1 1 d .
N1 N 0.6537(2) 0.07802(12) 0.70071(8) 0.0300(5) Uani 1 1 d .
N2 N 0.9953(2) 0.44239(11) 0.87738(8) 0.0302(5) Uani 1 1 d .
O1 O 0.71015(19) 0.05329(9) 0.57355(7) 0.0351(4) Uani 1 1 d .
O2 O 0.8521(2) -0.02268(11) 0.62520(8) 0.0440(5) Uani 1 1 d .
O3 O 0.41686(19) 0.10687(10) 0.58953(7) 0.0361(4) Uani 1 1 d .
O4 O 0.5210(2) 0.21590(11) 0.61230(8) 0.0440(5) Uani 1 1 d .
C1 C 0.8212(3) 0.01220(14) 0.58321(10) 0.0330(6) Uani 1 1 d .
C2 C 0.9145(3) 0.00689(13) 0.54041(10) 0.0285(5) Uani 1 1 d .
C3 C 0.8700(3) 0.03625(14) 0.49075(11) 0.0323(6) Uani 1 1 d .
H3 H 0.7808 0.0611 0.4842 0.039 Uiso 1 1 calc R
C4 C 0.9545(3) 0.02947(14) 0.45083(10) 0.0321(6) Uani 1 1 d .
H4 H 0.9230 0.0498 0.4171 0.038 Uiso 1 1 calc R
C5 C 0.4320(3) 0.17733(14) 0.58447(10) 0.0308(6) Uani 1 1 d .
C6 C 0.3360(2) 0.21506(13) 0.54100(9) 0.0271(5) Uani 1 1 d .
C7 C 0.2255(3) 0.17547(13) 0.51262(9) 0.0298(5) Uani 1 1 d .
H7 H 0.2084 0.1246 0.5212 0.036 Uiso 1 1 calc R
C8 C 0.1401(3) 0.21051(14) 0.47172(10) 0.0308(6) Uani 1 1 d .
H8 H 0.0646 0.1834 0.4522 0.037 Uiso 1 1 calc R
C9 C 0.7334(3) 0.02901(15) 0.73191(11) 0.0359(6) Uani 1 1 d .
H9 H 0.7411 -0.0212 0.7200 0.043 Uiso 1 1 calc R
C10 C 0.8045(3) 0.04882(15) 0.78048(11) 0.0371(6) Uani 1 1 d .
H10 H 0.8593 0.0125 0.8013 0.045 Uiso 1 1 calc R
C11 C 0.7956(3) 0.12184(15) 0.79866(10) 0.0313(6) Uani 1 1 d .
C12 C 0.7121(3) 0.17166(15) 0.76668(10) 0.0379(6) Uani 1 1 d .
H12 H 0.7019 0.2220 0.7779 0.045 Uiso 1 1 calc R
C13 C 0.6437(3) 0.14841(15) 0.71865(10) 0.0364(6) Uani 1 1 d .
H13 H 0.5871 0.1836 0.6974 0.044 Uiso 1 1 calc R
C14 C 0.8803(3) 0.14908(15) 0.84890(10) 0.0349(6) Uani 1 1 d .
H14A H 0.8778 0.1108 0.8768 0.042 Uiso 1 1 calc R
H14B H 0.8373 0.1958 0.8607 0.042 Uiso 1 1 calc R
C15 C 1.0350(3) 0.16413(14) 0.84021(10) 0.0341(6) Uani 1 1 d .
H15A H 1.0359 0.1919 0.8068 0.041 Uiso 1 1 calc R
H15B H 1.0838 0.1155 0.8368 0.041 Uiso 1 1 calc R
C16 C 1.1177(3) 0.20950(14) 0.88521(11) 0.0360(6) Uani 1 1 d .
H16A H 1.0992 0.1880 0.9193 0.043 Uiso 1 1 calc R
H16B H 1.2209 0.2050 0.8830 0.043 Uiso 1 1 calc R
C17 C 1.0771(2) 0.29114(14) 0.88346(10) 0.0305(6) Uani 1 1 d .
C18 C 1.1011(3) 0.33634(16) 0.84155(12) 0.0447(7) Uani 1 1 d .
H18 H 1.1470 0.3161 0.8138 0.054 Uiso 1 1 calc R
C19 C 1.0595(3) 0.40991(16) 0.83967(11) 0.0419(7) Uani 1 1 d .
H19 H 1.0771 0.4393 0.8102 0.050 Uiso 1 1 calc R
C20 C 0.9740(3) 0.39928(15) 0.91848(11) 0.0392(6) Uani 1 1 d .
H20 H 0.9303 0.4212 0.9462 0.047 Uiso 1 1 calc R
C21 C 1.0125(3) 0.32495(15) 0.92249(11) 0.0390(7) Uani 1 1 d .
H21 H 0.9943 0.2967 0.9524 0.047 Uiso 1 1 calc R
O1W O 1.1892(4) -0.14321(15) 0.75017(12) 0.0959(10) Uani 1 1 d .
H1A H 1.1462 -0.1473 0.7801 0.115 Uiso 1 1 d .
H1B H 1.1160 -0.1460 0.7220 0.115 Uiso 1 1 d .
O2W O 0.9779(4) -0.15174(15) 0.66544(9) 0.0930(10) Uani 1 1 d .
H2A H 0.9412 -0.1118 0.6484 0.112 Uiso 1 1 d .
H2B H 0.9803 -0.1911 0.6396 0.112 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'
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
_geom_angle_publ_flag
O3 Zn1 O1 101.17(8) . . y
O3 Zn1 N1 119.51(8) . . y
O1 Zn1 N1 117.06(8) . . y
O3 Zn1 N2 103.37(8) . 4_646 y
O1 Zn1 N2 103.75(8) . 4_646 y
N1 Zn1 N2 110.05(8) . 4_646 y
C13 N1 C9 117.4(2) . . ?
C13 N1 Zn1 121.09(17) . . ?
C9 N1 Zn1 120.91(18) . . ?
C19 N2 C20 116.6(2) . . ?
C19 N2 Zn1 124.06(18) . 4_656 ?
C20 N2 Zn1 119.29(17) . 4_656 ?
C1 O1 Zn1 116.25(16) . . ?
C5 O3 Zn1 117.67(16) . . ?
O2 C1 O1 123.4(2) . . ?
O2 C1 C2 120.3(2) . . ?
O1 C1 C2 116.3(2) . . ?
C3 C2 C4 118.9(2) . 5_756 ?
C3 C2 C1 120.5(2) . . ?
C4 C2 C1 120.6(2) 5_756 . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C2 120.7(2) . 5_756 ?
C3 C4 H4 119.7 . . ?
C2 C4 H4 119.7 5_756 . ?
O4 C5 O3 124.4(2) . . ?
O4 C5 C6 118.8(2) . . ?
O3 C5 C6 116.8(2) . . ?
C7 C6 C8 119.7(2) . 7_556 ?
C7 C6 C5 120.4(2) . . ?
C8 C6 C5 119.9(2) 7_556 . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C6 120.6(2) . 7_556 ?
C7 C8 H8 119.7 . . ?
C6 C8 H8 119.7 7_556 . ?
N1 C9 C10 122.7(3) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 117.2(2) . . ?
C12 C11 C14 120.1(2) . . ?
C10 C11 C14 122.6(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
N1 C13 C12 122.7(2) . . ?
N1 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
C11 C14 C15 110.3(2) . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C11 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C14 C15 C16 112.9(2) . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 112.4(2) . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C21 C17 C18 116.2(2) . . ?
C21 C17 C16 122.5(2) . . ?
C18 C17 C16 121.3(2) . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N2 C19 C18 123.0(2) . . ?
N2 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
N2 C20 C21 123.1(2) . . ?
N2 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C20 C21 C17 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C17 C21 H21 119.8 . . ?
H1A O1W H1B 106.0 . . ?
H2A O2W H2B 106.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9480(17) . y
Zn1 O1 1.9544(17) . y
Zn1 N1 2.024(2) . y
Zn1 N2 2.042(2) 4_646 y
N1 C13 1.342(3) . ?
N1 C9 1.348(3) . ?
N2 C19 1.336(3) . ?
N2 C20 1.338(3) . ?
N2 Zn1 2.042(2) 4_656 ?
O1 C1 1.279(3) . ?
O2 C1 1.244(3) . ?
O3 C5 1.271(3) . ?
O4 C5 1.240(3) . ?
C1 C2 1.496(3) . ?
C2 C3 1.390(4) . ?
C2 C4 1.392(3) 5_756 ?
C3 C4 1.382(4) . ?
C3 H3 0.9500 . ?
C4 C2 1.392(3) 5_756 ?
C4 H4 0.9500 . ?
C5 C6 1.504(3) . ?
C6 C7 1.389(3) . ?
C6 C8 1.390(3) 7_556 ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C6 1.390(3) 7_556 ?
C8 H8 0.9500 . ?
C9 C10 1.383(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 C14 1.507(4) . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.535(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.537(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.503(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.375(4) . ?
C17 C18 1.383(4) . ?
C18 C19 1.367(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
O1W H1A 0.9143 . ?
O1W H1B 0.9360 . ?
O2W H2A 0.8822 . ?
O2W H2B 0.9658 . ?
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
O1W H1A O2W 0.91 1.94 2.840(4) 169 2_756
O1W H1B O2W 0.94 1.83 2.763(5) 178 .
O2W H2A O2 0.88 1.86 2.729(3) 169 .
O2W H2B O4 0.97 1.86 2.777(3) 158 3_545
