#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:54:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179546 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/15/4501535.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_4501535
loop_
_publ_author_name
'Ma, Yu'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Novel 2D → 2D Entanglement Pattern in the Coordination Network
 with Both Polyrotaxane and Polycatenane Features
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2832
_journal_paper_doi               10.1021/cg100074g
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C42 H42 N2 O17 Zn3'
_chemical_formula_weight         1042.89
_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                 123.628(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.780(4)
_cell_length_b                   7.2495(9)
_cell_length_c                   24.163(3)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.54
_cell_volume                     4343.6(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26808
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        2.5
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  0.8578
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4468
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+2.3889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                3232
_reflns_number_total             4468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg100074g_si_003.cif
_cod_data_source_block           2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4343.7(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4501535
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 0.126280(19) 0.85667(7) 0.35174(2) 0.03943(18) Uani 1 1 d D
Zn2 Zn 0.0000 0.99074(9) 0.2500 0.0355(2) Uani 1 2 d SD
C1 C 0.07000(17) 1.0033(6) 0.4090(2) 0.0349(9) Uani 1 1 d .
C2 C 0.07154(17) 1.0582(6) 0.4690(2) 0.0373(9) Uani 1 1 d .
C3 C 0.0337(2) 1.1744(7) 0.4643(2) 0.0513(12) Uani 1 1 d .
H3A H 0.0057 1.2163 0.4229 0.062 Uiso 1 1 calc R
C4 C 0.11217(19) 0.9894(6) 0.5315(2) 0.0443(11) Uani 1 1 d .
H4A H 0.1380 0.9090 0.5352 0.053 Uiso 1 1 calc R
C5 C 0.11367(19) 1.0418(7) 0.5880(2) 0.0456(11) Uani 1 1 d .
H5A H 0.1396 0.9913 0.6290 0.055 Uiso 1 1 calc R
C6 C 0.03662(19) 1.2316(7) 0.5224(2) 0.0455(11) Uani 1 1 d .
H6A H 0.0110 1.3130 0.5189 0.055 Uiso 1 1 calc R
C7 C 0.07733(18) 1.1669(6) 0.5840(2) 0.0424(10) Uani 1 1 d .
C8 C 0.0822(2) 1.2338(7) 0.6470(2) 0.0465(11) Uani 1 1 d .
H8A H 0.1013 1.1388 0.6812 0.056 Uiso 1 1 calc R
C9 C 0.11403(18) 1.4133(7) 0.6736(2) 0.0409(10) Uani 1 1 d .
H9A H 0.0913 1.5131 0.6438 0.049 Uiso 1 1 calc R
C10 C 0.16612(18) 1.4123(6) 0.6758(2) 0.0427(10) Uani 1 1 d .
C11 C 0.21124(19) 1.3301(6) 0.7280(2) 0.0440(11) Uani 1 1 d .
H11A H 0.2100 1.2790 0.7624 0.053 Uiso 1 1 calc R
C12 C 0.16846(18) 1.4904(6) 0.6259(2) 0.0397(10) Uani 1 1 d .
H12A H 0.1380 1.5465 0.5904 0.048 Uiso 1 1 calc R
C13 C 0.21671(18) 1.4866(6) 0.6279(2) 0.0435(11) Uani 1 1 d .
H13A H 0.2182 1.5400 0.5940 0.052 Uiso 1 1 calc R
C14 C 0.2585(2) 1.3219(6) 0.7303(2) 0.0445(11) Uani 1 1 d .
H14A H 0.2884 1.2615 0.7654 0.053 Uiso 1 1 calc R
C15 C 0.26186(17) 1.4026(6) 0.6810(2) 0.0376(10) Uani 1 1 d .
C16 C 0.31429(19) 1.4094(7) 0.6870(2) 0.0474(11) Uani 1 1 d .
C17 C 0.2176(3) 0.5924(9) 0.4134(4) 0.0795(18) Uani 1 1 d .
H17A H 0.2301 0.6697 0.3941 0.095 Uiso 1 1 calc R
C18 C 0.1532(2) 0.5054(7) 0.4286(3) 0.0665(17) Uani 1 1 d .
H18A H 0.1189 0.5224 0.4200 0.080 Uiso 1 1 calc R
C19 C 0.1828(2) 0.3592(8) 0.4667(3) 0.0715(18) Uani 1 1 d .
H19A H 0.1690 0.2805 0.4842 0.086 Uiso 1 1 calc R
C20 C 0.2501(3) 0.4480(9) 0.4516(3) 0.0775(18) Uani 1 1 d .
H20A H 0.2838 0.4333 0.4584 0.093 Uiso 1 1 calc R
C21 C 0.23358(18) 0.3277(6) 0.4794(2) 0.0424(10) Uani 1 1 d .
N1 N 0.17100(15) 0.6274(5) 0.40272(19) 0.0471(10) Uani 1 1 d .
O1 O 0.11450(12) 0.9563(5) 0.41878(15) 0.0475(8) Uani 1 1 d .
O2 O 0.02579(12) 1.0080(4) 0.35405(15) 0.0440(7) Uani 1 1 d .
O3 O 0.31534(12) 1.5173(5) 0.64583(16) 0.0494(8) Uani 1 1 d .
O4 O 0.35307(15) 1.3154(6) 0.7287(2) 0.0739(12) Uani 1 1 d .
O5 O 0.12205(18) 1.4449(6) 0.7359(2) 0.0713(11) Uani 1 1 d D
H5B H 0.128(3) 1.570(3) 0.735(3) 0.107 Uiso 1 1 d D
O6 O 0.03294(15) 1.2628(6) 0.63804(19) 0.0660(11) Uani 1 1 d D
H6B H 0.0250(19) 1.135(5) 0.643(4) 0.099 Uiso 1 1 d D
O7 O 0.05826(13) 0.8074(5) 0.27407(15) 0.0498(8) Uani 1 1 d D
H7B H 0.052(2) 0.711(4) 0.250(2) 0.075 Uiso 1 1 d D
O8 O 0.05397(14) 1.2110(5) 0.2700(2) 0.0605(10) Uani 1 1 d D
H8B H 0.0832(17) 1.191(9) 0.269(3) 0.091 Uiso 1 1 d D
H8C H 0.0646(15) 1.244(5) 0.3128(16) 0.091 Uiso 1 1 d D
O9 O -0.0247(3) 1.5005(8) 0.6735(4) 0.064(2) Uani 0.50 1 d PD
H9B H -0.014(2) 1.466(7) 0.650(2) 0.096 Uiso 1 1 d D
H9C H -0.0017(15) 1.557(5) 0.708(2) 0.096 Uiso 1 1 d 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
O7 Zn1 O3 124.92(14) . 7_576
O7 Zn1 O1 107.78(13) . .
O3 Zn1 O1 111.55(14) 7_576 .
O7 Zn1 N1 115.20(15) . .
O3 Zn1 N1 95.18(14) 7_576 .
O1 Zn1 N1 98.88(15) . .
O7 Zn2 O7 96.7(2) 2 .
O7 Zn2 O8 172.72(15) 2 .
O7 Zn2 O8 90.46(15) . .
O7 Zn2 O8 90.46(15) 2 2
O7 Zn2 O8 172.72(15) . 2
O8 Zn2 O8 82.5(2) . 2
O7 Zn2 O2 93.91(12) 2 .
O7 Zn2 O2 90.45(12) . .
O8 Zn2 O2 87.48(14) . .
O8 Zn2 O2 87.59(14) 2 .
O7 Zn2 O2 90.45(12) 2 2
O7 Zn2 O2 93.91(12) . 2
O8 Zn2 O2 87.59(14) . 2
O8 Zn2 O2 87.48(13) 2 2
O2 Zn2 O2 173.44(17) . 2
O2 C1 O1 126.1(4) . .
O2 C1 C2 118.4(4) . .
O1 C1 C2 115.5(4) . .
C3 C2 C4 119.3(4) . .
C3 C2 C1 120.7(4) . .
C4 C2 C1 120.0(4) . .
C2 C3 C6 120.3(4) . .
C2 C3 H3A 119.9 . .
C6 C3 H3A 119.9 . .
C5 C4 C2 119.9(4) . .
C5 C4 H4A 120.0 . .
C2 C4 H4A 120.0 . .
C7 C5 C4 120.9(5) . .
C7 C5 H5A 119.5 . .
C4 C5 H5A 119.5 . .
C7 C6 C3 120.3(4) . .
C7 C6 H6A 119.9 . .
C3 C6 H6A 119.9 . .
C6 C7 C5 119.2(4) . .
C6 C7 C8 120.6(4) . .
C5 C7 C8 120.2(4) . .
O6 C8 C7 112.8(4) . .
O6 C8 C9 107.2(4) . .
C7 C8 C9 112.6(3) . .
O6 C8 H8A 108.0 . .
C7 C8 H8A 108.0 . .
C9 C8 H8A 108.0 . .
O5 C9 C10 113.4(4) . .
O5 C9 C8 106.7(4) . .
C10 C9 C8 113.2(4) . .
O5 C9 H9A 107.8 . .
C10 C9 H9A 107.8 . .
C8 C9 H9A 107.8 . .
C12 C10 C11 119.3(4) . .
C12 C10 C9 121.0(4) . .
C11 C10 C9 119.7(4) . .
C10 C11 C14 121.0(4) . .
C10 C11 H11A 119.5 . .
C14 C11 H11A 119.5 . .
C10 C12 C13 120.7(4) . .
C10 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C15 C13 C12 119.2(4) . .
C15 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C15 C14 C11 120.5(4) . .
C15 C14 H14A 119.8 . .
C11 C14 H14A 119.8 . .
C14 C15 C13 119.3(4) . .
C14 C15 C16 120.3(4) . .
C13 C15 C16 120.3(4) . .
O4 C16 O3 123.8(4) . .
O4 C16 C15 121.3(4) . .
O3 C16 C15 114.9(4) . .
N1 C17 C20 124.3(6) . .
N1 C17 H17A 117.9 . .
C20 C17 H17A 117.9 . .
C19 C18 N1 123.4(5) . .
C19 C18 H18A 118.3 . .
N1 C18 H18A 118.3 . .
C18 C19 C21 119.8(5) . .
C18 C19 H19A 120.1 . .
C21 C19 H19A 120.1 . .
C21 C20 C17 120.7(6) . .
C21 C20 H20A 119.6 . .
C17 C20 H20A 119.6 . .
C20 C21 C19 116.0(5) . .
C20 C21 C21 123.1(5) . 7_556
C19 C21 C21 120.9(5) . 7_556
C17 N1 C18 115.7(5) . .
C17 N1 Zn1 123.2(4) . .
C18 N1 Zn1 121.1(3) . .
C1 O1 Zn1 126.3(3) . .
C1 O2 Zn2 135.4(3) . .
C16 O3 Zn1 132.3(3) . 7_576
C9 O5 H5B 93(3) . .
C8 O6 H6B 98(2) . .
Zn1 O7 Zn2 116.44(16) . .
Zn1 O7 H7B 123(4) . .
Zn2 O7 H7B 121(4) . .
Zn2 O8 H8B 120(4) . .
Zn2 O8 H8C 101.1(17) . .
H8B O8 H8C 109(3) . .
H9B O9 H9C 114(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.882(3) .
Zn1 O3 1.936(3) 7_576
Zn1 O1 1.974(3) .
Zn1 N1 2.058(4) .
Zn2 O7 1.999(3) 2
Zn2 O7 1.999(3) .
Zn2 O8 2.123(3) .
Zn2 O8 2.123(3) 2
Zn2 O2 2.188(3) .
Zn2 O2 2.188(3) 2
C1 O2 1.249(5) .
C1 O1 1.257(5) .
C1 C2 1.479(5) .
C2 C3 1.362(7) .
C2 C4 1.404(6) .
C3 C6 1.418(6) .
C3 H3A 0.9300 .
C4 C5 1.394(6) .
C4 H4A 0.9300 .
C5 C7 1.374(6) .
C5 H5A 0.9300 .
C6 C7 1.381(7) .
C6 H6A 0.9300 .
C7 C8 1.526(6) .
C8 O6 1.376(6) .
C8 C9 1.527(6) .
C8 H8A 0.9800 .
C9 O5 1.408(5) .
C9 C10 1.522(6) .
C9 H9A 0.9800 .
C10 C12 1.367(6) .
C10 C11 1.370(7) .
C11 C14 1.379(6) .
C11 H11A 0.9300 .
C12 C13 1.411(6) .
C12 H12A 0.9300 .
C13 C15 1.384(6) .
C13 H13A 0.9300 .
C14 C15 1.379(6) .
C14 H14A 0.9300 .
C15 C16 1.487(6) .
C16 O4 1.234(6) .
C16 O3 1.280(6) .
C17 N1 1.289(7) .
C17 C20 1.376(9) .
C17 H17A 0.9300 .
C18 C19 1.360(7) .
C18 N1 1.350(6) .
C18 H18A 0.9300 .
C19 C21 1.386(7) .
C19 H19A 0.9300 .
C20 C21 1.348(7) .
C20 H20A 0.9300 .
C21 C21 1.463(9) 7_556
O3 Zn1 1.936(3) 7_576
O5 H5B 0.93(2) .
O6 H6B 0.98(3) .
O7 H7B 0.87(3) .
O8 H8B 0.89(3) .
O8 H8C 0.93(2) .
O9 H9B 0.84(2) .
O9 H9C 0.83(2) .
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
O5 H5B O4 0.93(2) 1.924(19) 2.792(6) 154(5) 4_556
O6 H6B O2 0.98(3) 1.868(19) 2.706(5) 142(4) 5_576
O7 H7B O6 0.87(3) 2.44(3) 2.981(5) 121(3) 6_575
O7 H7B O5 0.87(3) 2.55(5) 3.121(5) 124(4) 6_575
O7 H7B O9 0.87(3) 2.50(4) 3.216(8) 140(5) 6_575
O8 H8B O4 0.89(3) 1.87(3) 2.757(5) 172(6) 7_576
O9 H9C O8 0.83(2) 2.254(18) 3.041(8) 158(5) 6_586
O9 H9C O8 0.83(2) 2.55(4) 2.884(8) 106(4) 5_586
