#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:12:27 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177762 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/06/1540667.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_1540667
loop_
_publ_author_name
'Ju, Huiyeong'
'Park, In-Hyeok'
'Lee, Eunji'
'Kim, Seulgi'
'Jung, Jong Hwa'
'Ikeda, Mari'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 Guest-triggered assembly of zinc(ii) supramolecular isomers with
 accompanying dimensional change and reversible
 single-crystal-to-single-crystal transformation
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1600
_journal_paper_doi               10.1039/C5CE02194D
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'2(C22 H20 N4 O4 Zn), 2(C2 H4.50 N0.50 O0.50), 2(C6 H12), 4(O H2)'
_chemical_formula_sum            'C60 H81 N9 O13 Zn2'
_chemical_formula_weight         1267.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-03 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3361(4)
_cell_length_b                   20.4349(7)
_cell_length_c                   16.2418(5)
_cell_measurement_reflns_used    5590
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.30
_cell_volume                     3428.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0916
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47173
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      3.262
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.0782
_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)+(0.1420P)²+9.0096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2753
_reflns_number_gt                4246
_reflns_number_total             6741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02194d2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540663--1540667.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1540667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.6348(2) 0.22554(11) 0.04324(12) 0.0325(8) Uani 1 1 d .
O1 O 0.7891(12) 0.2314(7) 0.1159(7) 0.038(3) Uani 1 1 d .
O2 O 0.8961(13) 0.1638(7) 0.0352(7) 0.041(3) Uani 1 1 d .
O3 O 1.1590(13) 0.2396(7) 0.4345(8) 0.041(3) Uani 1 1 d .
O4 O 0.9509(14) 0.2617(7) 0.4063(8) 0.043(3) Uani 1 1 d .
N1 N 0.5638(15) 0.1338(8) 0.0547(9) 0.036(4) Uani 1 1 d .
N2 N 0.3864(15) -0.0373(8) 0.1333(10) 0.036(4) Uani 1 1 d .
N3 N 0.2330(16) -0.1229(9) 0.2301(9) 0.040(4) Uani 1 1 d .
N4 N -0.0152(16) -0.2198(8) 0.3876(9) 0.038(4) Uani 1 1 d .
C1 C 0.6294(18) 0.0867(10) 0.0960(12) 0.039(5) Uani 1 1 d .
H1A H 0.7188 0.0938 0.1079 0.047 Uiso 1 1 calc R
C2 C 0.5775(18) 0.0299(10) 0.1217(12) 0.038(5) Uani 1 1 d .
H2 H 0.6301 -0.0011 0.1507 0.045 Uiso 1 1 calc R
C3 C 0.4457(17) 0.0166(10) 0.1056(11) 0.033(4) Uani 1 1 d .
C4 C 0.3777(19) 0.0649(10) 0.0590(11) 0.038(5) Uani 1 1 d .
H4A H 0.2890 0.0584 0.0440 0.045 Uiso 1 1 calc R
C5 C 0.4383(18) 0.1204(10) 0.0358(12) 0.037(4) Uani 1 1 d .
H5A H 0.3899 0.1516 0.0044 0.044 Uiso 1 1 calc R
C6 C 0.2484(18) -0.0488(11) 0.1121(12) 0.039(5) Uani 1 1 d .
H6A H 0.2345 -0.0457 0.0516 0.047 Uiso 1 1 calc R
H6B H 0.1956 -0.0144 0.1378 0.047 Uiso 1 1 calc R
C7 C 0.4481(19) -0.0852(10) 0.1884(12) 0.040(5) Uani 1 1 d .
H7A H 0.5314 -0.0673 0.2102 0.048 Uiso 1 1 calc R
H7B H 0.4667 -0.1255 0.1571 0.048 Uiso 1 1 calc R
C8 C 0.3610(19) -0.1019(11) 0.2604(12) 0.044(5) Uani 1 1 d .
H8A H 0.4016 -0.1372 0.2939 0.053 Uiso 1 1 calc R
H8B H 0.3522 -0.0629 0.2960 0.053 Uiso 1 1 calc R
C9 C 0.204(2) -0.1151(10) 0.1412(11) 0.040(5) Uani 1 1 d .
H9A H 0.1100 -0.1198 0.1301 0.048 Uiso 1 1 calc R
H9B H 0.2490 -0.1498 0.1104 0.048 Uiso 1 1 calc R
C10 C 0.1516(19) -0.1535(11) 0.2802(11) 0.041(5) Uani 1 1 d .
C11 C 0.177(2) -0.1577(11) 0.3670(11) 0.044(5) Uani 1 1 d .
H11A H 0.2512 -0.1371 0.3908 0.053 Uiso 1 1 calc R
C12 C 0.095(2) -0.1905(11) 0.4152(12) 0.043(5) Uani 1 1 d .
H12A H 0.1165 -0.1933 0.4724 0.052 Uiso 1 1 calc R
C13 C -0.042(2) -0.2147(10) 0.3061(12) 0.042(5) Uani 1 1 d .
H13A H -0.1198 -0.2338 0.2849 0.050 Uiso 1 1 calc R
C14 C 0.0361(19) -0.1839(11) 0.2526(12) 0.044(5) Uani 1 1 d .
H14A H 0.0122 -0.1829 0.1956 0.053 Uiso 1 1 calc R
C15 C 0.8892(18) 0.1989(10) 0.0984(11) 0.033(4) Uani 1 1 d .
C16 C 1.0005(18) 0.2016(10) 0.1596(10) 0.032(4) Uani 1 1 d .
C17 C 1.1225(19) 0.1819(12) 0.1379(12) 0.045(5) Uani 1 1 d .
H17A H 1.1366 0.1670 0.0835 0.053 Uiso 1 1 calc R
C18 C 1.225(2) 0.1840(13) 0.1955(13) 0.053(6) Uani 1 1 d .
H18A H 1.3088 0.1713 0.1799 0.064 Uiso 1 1 calc R
C19 C 1.2045(19) 0.2041(12) 0.2749(12) 0.047(5) Uani 1 1 d .
H19A H 1.2747 0.2053 0.3140 0.056 Uiso 1 1 calc R
C20 C 1.0819(18) 0.2226(10) 0.2979(11) 0.034(4) Uani 1 1 d .
C21 C 0.9801(18) 0.2228(10) 0.2401(11) 0.035(4) Uani 1 1 d .
H21A H 0.8968 0.2373 0.2551 0.042 Uiso 1 1 calc R
C22 C 1.059(2) 0.2427(10) 0.3850(11) 0.037(5) Uani 1 1 d .
O1W O 0.061(2) 0.0649(14) 0.9845(15) 0.127(11) Uani 1 1 d .
O2W O 0.732(3) 0.3482(19) 0.365(2) 0.157(13) Uani 1 1 d .
C23 C 0.562(4) 0.131(2) 0.329(2) 0.112(13) Uani 1 1 d .
H23A H 0.6259 0.1181 0.2875 0.134 Uiso 1 1 calc R
H23B H 0.4972 0.1597 0.3013 0.134 Uiso 1 1 calc R
C24 C 0.629(4) 0.167(2) 0.397(3) 0.121(14) Uani 1 1 d .
H24A H 0.7013 0.1401 0.4195 0.145 Uiso 1 1 calc R
H24B H 0.6662 0.2078 0.3747 0.145 Uiso 1 1 calc R
C25 C 0.544(5) 0.183(2) 0.463(3) 0.125(16) Uani 1 1 d .
H25A H 0.4770 0.2146 0.4417 0.151 Uiso 1 1 calc R
H25B H 0.5939 0.2051 0.5076 0.151 Uiso 1 1 calc R
C26 C 0.481(5) 0.126(3) 0.494(3) 0.142(18) Uani 1 1 d .
H26A H 0.4165 0.1394 0.5351 0.171 Uiso 1 1 calc R
H26B H 0.5462 0.0982 0.5237 0.171 Uiso 1 1 calc R
C27 C 0.413(5) 0.085(2) 0.428(3) 0.131(16) Uani 1 1 d .
H27A H 0.3824 0.0434 0.4531 0.158 Uiso 1 1 calc R
H27B H 0.3353 0.1088 0.4070 0.158 Uiso 1 1 calc R
C28 C 0.495(5) 0.069(2) 0.360(3) 0.123(15) Uani 1 1 d .
H28A H 0.4413 0.0498 0.3143 0.148 Uiso 1 1 calc R
H28B H 0.5604 0.0366 0.3777 0.148 Uiso 1 1 calc R
C29 C 0.833(3) -0.0373(17) 0.308(2) 0.057(12) Uani 0.50 1 d PD
C32 C 0.948(5) 0.034(3) 0.209(2) 0.09(2) Uani 0.50 1 d PDU
H32A H 0.8841 0.0112 0.1735 0.140 Uiso 0.50 1 calc PR
H32B H 1.0351 0.0247 0.1903 0.140 Uiso 0.50 1 calc PR
H32C H 0.9317 0.0812 0.2067 0.140 Uiso 0.50 1 calc PR
N5 N 0.937(5) 0.012(3) 0.290(2) 0.19(4) Uani 0.50 1 d PDU
C31 C 1.018(3) 0.0390(16) 0.3577(19) 0.11(2) Uani 0.50 1 d PDU
H31A H 1.0827 0.0687 0.3352 0.159 Uiso 0.50 1 calc PR
H31B H 1.0624 0.0032 0.3872 0.159 Uiso 0.50 1 calc PR
H31C H 0.9639 0.0631 0.3957 0.159 Uiso 0.50 1 calc PR
O5 O 0.747(3) -0.0675(16) 0.2615(19) 0.110(15) Uani 0.50 1 d PRDU
C30 C 0.838(3) -0.0520(16) 0.3907(19) 0.15(3) Uani 0.50 1 d PRDU
H30A H 0.9081 -0.0271 0.4180 0.222 Uiso 0.50 1 calc PR
H30B H 0.8539 -0.0989 0.3981 0.222 Uiso 0.50 1 calc PR
H30C H 0.7554 -0.0403 0.4148 0.222 Uiso 0.50 1 calc PR
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
O3 Zn1 O1 113.8(6) 4_565 .
O3 Zn1 N1 118.9(6) 4_565 .
O1 Zn1 N1 107.0(6) . .
O3 Zn1 N4 113.7(6) 4_565 2
O1 Zn1 N4 97.6(6) . 2
N1 Zn1 N4 103.3(7) . 2
C15 O1 Zn1 119.2(11) . .
C22 O3 Zn1 115.4(13) . 4_666
C1 N1 C5 115.6(17) . .
C1 N1 Zn1 122.1(13) . .
C5 N1 Zn1 121.0(13) . .
C3 N2 C7 124.0(15) . .
C3 N2 C6 120.0(15) . .
C7 N2 C6 116.0(15) . .
C10 N3 C8 120.7(15) . .
C10 N3 C9 122.2(15) . .
C8 N3 C9 116.8(15) . .
C13 N4 C12 115.9(17) . .
C13 N4 Zn1 118.5(13) . 2_545
C12 N4 Zn1 125.6(13) . 2_545
N1 C1 C2 124.8(18) . .
C1 C2 C3 120.0(19) . .
N2 C3 C2 123.0(17) . .
N2 C3 C4 121.7(17) . .
C2 C3 C4 115.3(18) . .
C5 C4 C3 120.4(18) . .
N1 C5 C4 123.8(18) . .
N2 C6 C9 111.6(16) . .
N2 C7 C8 111.1(16) . .
N3 C8 C7 110.8(15) . .
N3 C9 C6 110.5(15) . .
N3 C10 C14 123.7(17) . .
N3 C10 C11 121.9(17) . .
C14 C10 C11 114.5(18) . .
C12 C11 C10 120.4(18) . .
C11 C12 N4 124.3(17) . .
N4 C13 C14 123.9(18) . .
C13 C14 C10 121.0(18) . .
O2 C15 O1 123.3(16) . .
O2 C15 C16 120.2(17) . .
O1 C15 C16 116.5(16) . .
C17 C16 C21 119.7(16) . .
C17 C16 C15 120.5(16) . .
C21 C16 C15 119.8(16) . .
C16 C17 C18 120.0(18) . .
C19 C18 C17 120.4(19) . .
C18 C19 C20 120.1(17) . .
C19 C20 C21 119.9(17) . .
C19 C20 C22 120.1(16) . .
C21 C20 C22 119.9(17) . .
C20 C21 C16 119.8(17) . .
O4 C22 O3 123.4(17) . .
O4 C22 C20 121.2(17) . .
O3 C22 C20 115.3(18) . .
C24 C23 C28 112(4) . .
C25 C24 C23 113(4) . .
C24 C25 C26 111(4) . .
C25 C26 C27 113(4) . .
C28 C27 C26 113(4) . .
C27 C28 C23 111(4) . .
O5 C29 C30 117.7(10) . .
O5 C29 N5 133.3(11) . .
C30 C29 N5 109.0(9) . .
C32 N5 C31 121.6(16) . .
C32 N5 C29 118.0(13) . .
C31 N5 C29 120.3(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.928(13) 4_565
Zn1 O1 1.957(12) .
Zn1 N1 2.024(17) .
Zn1 N4 2.031(16) 2
O1 C15 1.27(2) .
O2 C15 1.26(2) .
O3 C22 1.29(2) .
O3 Zn1 1.928(13) 4_666
O4 C22 1.24(2) .
N1 C1 1.34(2) .
N1 C5 1.35(2) .
N2 C3 1.35(2) .
N2 C7 1.46(2) .
N2 C6 1.48(2) .
N3 C10 1.34(3) .
N3 C8 1.46(2) .
N3 C9 1.47(2) .
N4 C13 1.35(2) .
N4 C12 1.35(2) .
N4 Zn1 2.031(16) 2_545
C1 C2 1.35(3) .
C2 C3 1.41(3) .
C3 C4 1.42(3) .
C4 C5 1.35(3) .
C6 C9 1.51(3) .
C7 C8 1.54(3) .
C10 C14 1.41(3) .
C10 C11 1.43(3) .
C11 C12 1.35(3) .
C13 C14 1.36(3) .
C15 C16 1.50(2) .
C16 C17 1.38(3) .
C16 C21 1.40(2) .
C17 C18 1.39(3) .
C18 C19 1.38(3) .
C19 C20 1.38(3) .
C20 C21 1.39(2) .
C20 C22 1.50(3) .
C23 C24 1.48(5) .
C23 C28 1.53(5) .
C24 C25 1.45(6) .
C25 C26 1.45(6) .
C26 C27 1.52(6) .
C27 C28 1.45(6) .
C29 O5 1.301(12) .
C29 C30 1.378(13) .
C29 N5 1.509(13) .
C32 N5 1.398(11) .
N5 C31 1.465(14) .
