#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200702.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_7200702
loop_
_publ_author_name
'Cao, Xin-Yi'
'Yao, Yuan-Gen'
'Batten, Stuart R.'
'Ma, En'
'Qin, Ye-Yan'
'Zhang, Jian'
'Zhang, Rui-Bo'
'Cheng, Jian-Kai'
_publ_section_title
;
 Unusual parallel entanglement of metal--organic 2D frameworks with
 coexistence of polyrotaxane, polycatenane and interdigitation
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1030
_journal_paper_doi               10.1039/b820600g
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C27 H20 N O6 Zn'
_chemical_formula_weight         519.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 104.325(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0814(8)
_cell_length_b                   10.5680(8)
_cell_length_c                   28.972(3)
_cell_measurement_reflns_used    4935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0591
_cell_volume                     2397.4(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker P4'
_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    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17737
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8268
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0501P)²+2.9504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4424
_reflns_number_total             5348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820600g.txt
_cod_data_source_block           a
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7200702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.84216(5) 0.56581(3) -0.026146(13) 0.02990(12) Uani 1 1 d . . .
O1 O 0.8029(4) 0.4835(2) 0.03456(9) 0.0506(7) Uani 1 1 d . . .
O2 O 1.0354(3) 0.3839(2) 0.07719(9) 0.0451(6) Uani 1 1 d . . .
O3 O 0.0162(3) -0.3168(2) 0.02056(10) 0.0525(7) Uani 1 1 d . . .
O4 O 0.2481(3) -0.4102(2) 0.06473(9) 0.0444(6) Uani 1 1 d . . .
O5 O 0.5192(3) 0.3199(2) 0.20999(8) 0.0410(6) Uani 1 1 d . . .
O6 O 0.1901(3) 0.0966(2) 0.17971(9) 0.0461(6) Uani 1 1 d . . .
N1 N 0.6703(3) 0.7101(2) -0.02775(10) 0.0342(6) Uani 1 1 d . . .
C1 C 0.8835(5) 0.4230(3) 0.07070(12) 0.0377(8) Uani 1 1 d . . .
C2 C 0.7892(4) 0.3959(3) 0.10786(11) 0.0335(7) Uani 1 1 d . . .
C3 C 0.8571(4) 0.3202(3) 0.14759(12) 0.0399(8) Uani 1 1 d . . .
H3A H 0.9655 0.2854 0.1516 0.048 Uiso 1 1 calc R . .
C4 C 0.7651(5) 0.2965(3) 0.18100(13) 0.0409(8) Uani 1 1 d . . .
H4A H 0.8120 0.2464 0.2074 0.049 Uiso 1 1 calc R . .
C5 C 0.6029(4) 0.3472(3) 0.17533(11) 0.0340(7) Uani 1 1 d . . .
C6 C 0.5339(4) 0.4237(3) 0.13628(12) 0.0395(8) Uani 1 1 d . . .
H6A H 0.4258 0.4588 0.1324 0.047 Uiso 1 1 calc R . .
C7 C 0.6279(4) 0.4466(3) 0.10349(12) 0.0380(7) Uani 1 1 d . . .
H7A H 0.5814 0.4979 0.0774 0.046 Uiso 1 1 calc R . .
C8 C 0.3460(4) 0.3639(3) 0.20157(13) 0.0395(8) Uani 1 1 d . . .
H8A H 0.2773 0.3264 0.1726 0.047 Uiso 1 1 calc R . .
H8B H 0.3427 0.4552 0.1977 0.047 Uiso 1 1 calc R . .
C9 C 0.2755(4) 0.3280(3) 0.24296(12) 0.0376(8) Uani 1 1 d . . .
C10 C 0.2297(5) 0.4233(4) 0.27016(16) 0.0538(10) Uani 1 1 d . . .
H10A H 0.2442 0.5073 0.2624 0.065 Uiso 1 1 calc R . .
C11 C 0.1631(7) 0.3968(5) 0.30851(19) 0.0742(15) Uani 1 1 d . . .
H11A H 0.1333 0.4624 0.3263 0.089 Uiso 1 1 calc R . .
C12 C 0.1410(7) 0.2740(5) 0.32039(17) 0.0739(14) Uani 1 1 d . . .
H12A H 0.0977 0.2557 0.3465 0.089 Uiso 1 1 calc R . .
C13 C 0.1835(6) 0.1763(4) 0.29323(15) 0.0566(11) Uani 1 1 d . . .
H13A H 0.1656 0.0928 0.3010 0.068 Uiso 1 1 calc R . .
C14 C 0.2523(5) 0.2014(3) 0.25467(12) 0.0387(7) Uani 1 1 d . . .
C15 C 0.2984(5) 0.0918(3) 0.22698(13) 0.0434(8) Uani 1 1 d . . .
H15A H 0.4172 0.0977 0.2259 0.052 Uiso 1 1 calc R . .
H15B H 0.2820 0.0125 0.2421 0.052 Uiso 1 1 calc R . .
C16 C 0.1941(5) -0.0051(3) 0.15050(12) 0.0376(8) Uani 1 1 d . . .
C17 C 0.0698(5) -0.0043(3) 0.10787(12) 0.0410(8) Uani 1 1 d . . .
H17A H -0.0046 0.0640 0.1001 0.049 Uiso 1 1 calc R . .
C18 C 0.0571(5) -0.1052(3) 0.07709(13) 0.0403(8) Uani 1 1 d . . .
H18A H -0.0277 -0.1050 0.0487 0.048 Uiso 1 1 calc R . .
C19 C 0.1691(4) -0.2076(3) 0.08768(12) 0.0333(7) Uani 1 1 d . . .
C20 C 0.2937(5) -0.2051(3) 0.12987(13) 0.0421(8) Uani 1 1 d . . .
H20A H 0.3701 -0.2723 0.1373 0.051 Uiso 1 1 calc R . .
C21 C 0.3080(5) -0.1047(3) 0.16159(13) 0.0450(9) Uani 1 1 d . . .
H21A H 0.3929 -0.1046 0.1899 0.054 Uiso 1 1 calc R . .
C22 C 0.1429(4) -0.3196(3) 0.05534(13) 0.0379(8) Uani 1 1 d . . .
C23 C 0.5827(7) 0.7171(4) 0.0041(2) 0.0816(18) Uani 1 1 d . . .
H23A H 0.5654 0.6433 0.0198 0.098 Uiso 1 1 calc R . .
C24 C 0.5135(7) 0.8287(4) 0.0160(2) 0.085(2) Uani 1 1 d . . .
H24A H 0.4535 0.8286 0.0396 0.102 Uiso 1 1 calc R . .
C25 C 0.5329(4) 0.9386(3) -0.00658(13) 0.0372(8) Uani 1 1 d . . .
C26 C 0.6141(7) 0.9275(3) -0.04233(17) 0.0673(14) Uani 1 1 d . . .
H26A H 0.6249 0.9979 -0.0606 0.081 Uiso 1 1 calc R . .
C27 C 0.6802(7) 0.8132(4) -0.05166(16) 0.0641(13) Uani 1 1 d . . .
H27A H 0.7350 0.8092 -0.0763 0.077 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
_geom_angle_publ_flag
O4 Zn1 O2 89.10(11) 3_655 3_765 ?
O4 Zn1 N1 116.22(11) 3_655 . ?
O2 Zn1 N1 103.67(10) 3_765 . ?
O4 Zn1 O1 91.03(11) 3_655 . ?
O2 Zn1 O1 159.13(10) 3_765 . ?
N1 Zn1 O1 94.97(10) . . ?
O4 Zn1 O3 158.46(10) 3_655 1_665 ?
O2 Zn1 O3 86.88(11) 3_765 1_665 ?
N1 Zn1 O3 85.27(11) . 1_665 ?
O1 Zn1 O3 85.36(12) . 1_665 ?
O4 Zn1 Zn1 92.75(7) 3_655 3_765 ?
O2 Zn1 Zn1 88.99(7) 3_765 3_765 ?
N1 Zn1 Zn1 148.12(8) . 3_765 ?
O1 Zn1 Zn1 70.15(8) . 3_765 ?
O3 Zn1 Zn1 66.05(7) 1_665 3_765 ?
C1 O1 Zn1 140.1(2) . . ?
C1 O2 Zn1 115.7(2) . 3_765 ?
C22 O3 Zn1 142.4(2) . 1_445 ?
C22 O4 Zn1 111.5(2) . 3_655 ?
C5 O5 C8 116.3(3) . . ?
C16 O6 C15 117.4(3) . . ?
C23 N1 C27 116.5(3) . . ?
C23 N1 Zn1 120.7(2) . . ?
C27 N1 Zn1 120.1(3) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 118.7(3) . . ?
C7 C2 C3 117.7(3) . . ?
C7 C2 C1 119.8(3) . . ?
C3 C2 C1 122.5(3) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
O5 C5 C4 117.0(3) . . ?
O5 C5 C6 123.1(3) . . ?
C4 C5 C6 119.9(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C2 122.4(3) . . ?
C6 C7 H7A 118.8 . . ?
C2 C7 H7A 118.8 . . ?
O5 C8 C9 109.2(3) . . ?
O5 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C10 C9 C14 119.0(3) . . ?
C10 C9 C8 118.6(3) . . ?
C14 C9 C8 122.4(3) . . ?
C11 C10 C9 121.6(4) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C9 C14 C13 118.7(3) . . ?
C9 C14 C15 122.6(3) . . ?
C13 C14 C15 118.8(3) . . ?
O6 C15 C14 108.0(3) . . ?
O6 C15 H15A 110.1 . . ?
C14 C15 H15A 110.1 . . ?
O6 C15 H15B 110.1 . . ?
C14 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
O6 C16 C17 114.9(3) . . ?
O6 C16 C21 124.6(3) . . ?
C17 C16 C21 120.4(3) . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18A 119.4 . . ?
C19 C18 H18A 119.4 . . ?
C20 C19 C18 118.2(3) . . ?
C20 C19 C22 122.1(3) . . ?
C18 C19 C22 119.6(3) . . ?
C19 C20 C21 121.6(3) . . ?
C19 C20 H20A 119.2 . . ?
C21 C20 H20A 119.2 . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 H21A 120.5 . . ?
C16 C21 H21A 120.5 . . ?
O3 C22 O4 124.4(3) . . ?
O3 C22 C19 116.7(3) . . ?
O4 C22 C19 118.8(3) . . ?
N1 C23 C24 123.4(4) . . ?
N1 C23 H23A 118.3 . . ?
C24 C23 H23A 118.3 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C24 115.3(3) . . ?
C26 C25 C25 122.7(4) . 3_675 ?
C24 C25 C25 122.0(4) . 3_675 ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
N1 C27 C26 123.5(4) . . ?
N1 C27 H27A 118.3 . . ?
C26 C27 H27A 118.3 . . ?
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 O4 2.020(2) 3_655 ?
Zn1 O2 2.042(2) 3_765 ?
Zn1 N1 2.056(2) . ?
Zn1 O1 2.056(2) . ?
Zn1 O3 2.099(2) 1_665 ?
Zn1 Zn1 2.9707(7) 3_765 ?
O1 C1 1.262(4) . ?
O2 C1 1.264(4) . ?
O2 Zn1 2.042(2) 3_765 ?
O3 C22 1.246(4) . ?
O3 Zn1 2.099(2) 1_445 ?
O4 C22 1.265(4) . ?
O4 Zn1 2.020(2) 3_655 ?
O5 C5 1.373(4) . ?
O5 C8 1.437(4) . ?
O6 C16 1.373(4) . ?
O6 C15 1.432(4) . ?
N1 C23 1.297(5) . ?
N1 C27 1.304(4) . ?
C1 C2 1.493(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.382(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.390(5) . ?
C6 C7 1.376(5) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.498(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.385(5) . ?
C9 C14 1.404(5) . ?
C10 C11 1.378(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.366(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.392(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.391(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.507(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.386(5) . ?
C16 C21 1.383(5) . ?
C17 C18 1.377(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.396(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.378(5) . ?
C19 C22 1.492(4) . ?
C20 C21 1.390(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C23 C24 1.386(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.361(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.361(5) . ?
C25 C25 1.488(6) 3_675 ?
C26 C27 1.375(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
