#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:25:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178898 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/27/4112798.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_4112798
loop_
_publ_author_name
'Giannis S. Papaefstathiou'
'Zhenming Zhong'
'Lei Geng'
'Leonard R. MacGillivray'
_publ_contact_author_address
;
Department of Chemistry
University of Iowa
Iowa City, 52242-1294
Iowa, USA
;
_publ_contact_author_email       len-macgillivray@uiowa.edu
_publ_contact_author_name        'MacGillivray, Leonard R.'
_publ_section_title
;
 Coordination-Driven Self-Assembly Directs a
 Single-Crystal-to-Single-Crystal Transformation that Exhibits
 Photocontrolled Fluorescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9158
_journal_page_last               9159
_journal_paper_doi               10.1021/ja047819n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C70 H76 Cl4 N12 O24 Zn4'
_chemical_formula_weight         1872.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2004-04-14T00:31:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.933(5)
_cell_angle_beta                 101.342(5)
_cell_angle_gamma                113.218(5)
_cell_formula_units_Z            1
_cell_length_a                   10.9644(11)
_cell_length_b                   11.2922(11)
_cell_length_c                   17.6367(18)
_cell_measurement_temperature    190(2)
_cell_volume                     1919.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12018
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.46
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack (Otwinowiski & Minor, 1997)'
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.469
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0495P)²+3.0298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                5162
_reflns_number_total             6607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja047819nsi20040415_064047_1.cif
_cod_data_source_block           2
_cod_database_code               4112798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.2476(4) 0.0353(4) 0.0489(2) 0.0388(9) Uani 1 d . . .
H1 H 0.209 -0.0279 0.0786 0.047 Uiso 1 calc R . .
C2 C 0.3361(4) 0.0178(4) 0.0073(2) 0.0443(10) Uani 1 d . . .
H2 H 0.3582 -0.0554 0.0087 0.053 Uiso 1 calc R . .
C3 C 0.3914(4) 0.1092(5) -0.0363(2) 0.0486(11) Uani 1 d . . .
H3 H 0.4526 0.1002 -0.0654 0.058 Uiso 1 calc R . .
C4 C 0.3567(4) 0.2127(4) -0.0368(2) 0.0431(10) Uani 1 d . . .
H4 H 0.3932 0.2758 -0.067 0.052 Uiso 1 calc R . .
C5 C 0.2685(4) 0.2263(4) 0.0064(2) 0.0370(9) Uani 1 d . . .
C6 C 0.2286(4) 0.3372(4) 0.0067(2) 0.0391(9) Uani 1 d . . .
H6A H 0.2693 0.3901 -0.0303 0.047 Uiso 1 calc R . .
H6B H 0.2676 0.395 0.0605 0.047 Uiso 1 calc R . .
C7 C 0.0724(4) 0.2921(4) -0.0172(2) 0.0417(10) Uani 1 d . . .
H7A H 0.0519 0.3629 -0.0362 0.05 Uiso 1 calc R . .
H7B H 0.0291 0.213 -0.0613 0.05 Uiso 1 calc R . .
C8 C -0.0677(4) 0.3131(4) 0.0624(2) 0.0365(9) Uani 1 d . . .
H8 H -0.0744 0.3731 0.0302 0.044 Uiso 1 calc R . .
C9 C -0.1504(4) 0.2930(4) 0.1185(2) 0.0366(9) Uani 1 d . . .
C10 C -0.2306(4) 0.3633(4) 0.1177(2) 0.0437(10) Uani 1 d . . .
H10 H -0.2188 0.4268 0.0857 0.052 Uiso 1 calc R . .
C11 C -0.3265(4) 0.3448(4) 0.1613(3) 0.0470(11) Uani 1 d . . .
C12 C -0.4047(5) 0.4289(5) 0.1617(3) 0.0594(13) Uani 1 d . . .
H12A H -0.3713 0.4902 0.2134 0.089 Uiso 1 calc R . .
H12B H -0.5031 0.372 0.1518 0.089 Uiso 1 calc R . .
H12C H -0.3904 0.4792 0.1201 0.089 Uiso 1 calc R . .
C13 C -0.3460(4) 0.2451(5) 0.2031(2) 0.0466(11) Uani 1 d . . .
H13 H -0.4144 0.2269 0.2312 0.056 Uiso 1 calc R . .
C14 C -0.2700(4) 0.1699(4) 0.2059(2) 0.0403(10) Uani 1 d . . .
C15 C -0.1636(4) 0.1983(4) 0.1663(2) 0.0346(9) Uani 1 d . . .
C16 C -0.3122(4) 0.0594(4) 0.2448(2) 0.0421(10) Uani 1 d . . .
H16 H -0.3883 0.0464 0.2662 0.051 Uiso 1 calc R . .
C17 C -0.3308(4) -0.1327(5) 0.2893(3) 0.0515(11) Uani 1 d . . .
H17A H -0.3819 -0.2147 0.2473 0.062 Uiso 1 calc R . .
H17B H -0.3987 -0.1141 0.3121 0.062 Uiso 1 calc R . .
C18 C -0.2325(4) -0.1548(4) 0.3541(2) 0.0474(11) Uani 1 d . . .
H18A H -0.1651 -0.0678 0.3879 0.057 Uiso 1 calc R . .
H18B H -0.2859 -0.2056 0.3878 0.057 Uiso 1 calc R . .
C19 C -0.1549(4) -0.2262(4) 0.3249(2) 0.0450(10) Uani 1 d . . .
C20 C -0.1493(5) -0.3328(5) 0.3536(3) 0.0614(13) Uani 1 d . . .
H20 H -0.1966 -0.3629 0.3922 0.074 Uiso 1 calc R . .
C21 C -0.0759(5) -0.3963(5) 0.3271(3) 0.0650(14) Uani 1 d . . .
H21 H -0.0711 -0.4691 0.3474 0.078 Uiso 1 calc R . .
C22 C -0.0092(5) -0.3512(5) 0.2702(3) 0.0567(12) Uani 1 d . . .
H22 H 0.0426 -0.3922 0.2506 0.068 Uiso 1 calc R . .
C23 C -0.0196(4) -0.2460(4) 0.2430(2) 0.0449(10) Uani 1 d . . .
H23 H 0.0254 -0.216 0.2035 0.054 Uiso 1 calc R . .
C24 C 0.3425(4) 0.2906(4) 0.2563(2) 0.0348(9) Uani 1 d . . .
H24 H 0.3542 0.2157 0.2348 0.042 Uiso 1 calc R . .
C25 C 0.4288(4) 0.3678(4) 0.3289(2) 0.0371(9) Uani 1 d . . .
H25 H 0.4995 0.3473 0.3558 0.044 Uiso 1 calc R . .
C26 C 0.4112(4) 0.4761(4) 0.3625(2) 0.0333(8) Uani 1 d . . .
C27 C 0.3161(4) 0.5083(4) 0.3164(2) 0.0401(9) Uani 1 d . . .
H27 H 0.3068 0.5862 0.3346 0.048 Uiso 1 calc R . .
C28 C 0.2349(4) 0.4264(4) 0.2437(2) 0.0396(9) Uani 1 d . . .
H28 H 0.17 0.4497 0.2129 0.047 Uiso 1 calc R . .
C29 C 0.4734(4) 0.5429(4) 0.4491(2) 0.0341(8) Uani 1 d . . .
H29 H 0.4811 0.635 0.4585 0.041 Uiso 1 calc R . .
C30 C 0.3930(4) 0.4610(4) 0.5062(2) 0.0347(9) Uani 1 d . . .
H30 H 0.3657 0.5173 0.5411 0.042 Uiso 1 calc R . .
C31 C 0.2700(4) 0.3345(4) 0.4622(2) 0.0341(9) Uani 1 d . . .
C32 C 0.1466(4) 0.3400(4) 0.4293(2) 0.0406(10) Uani 1 d . . .
H32 H 0.1333 0.4163 0.4456 0.049 Uiso 1 calc R . .
C33 C 0.0445(4) 0.2347(4) 0.3731(2) 0.0400(9) Uani 1 d . . .
H33 H -0.0379 0.2415 0.3504 0.048 Uiso 1 calc R . .
C34 C 0.1665(4) 0.1111(4) 0.3863(2) 0.0392(9) Uani 1 d . . .
H34 H 0.1716 0.0292 0.3737 0.047 Uiso 1 calc R . .
C35 C 0.2751(4) 0.2134(4) 0.4426(2) 0.0376(9) Uani 1 d . . .
H35 H 0.3528 0.2012 0.4679 0.045 Uiso 1 calc R . .
N4 N -0.0904(3) -0.1825(3) 0.26910(18) 0.0394(8) Uani 1 d . . .
N3 N -0.2590(3) -0.0225(3) 0.25350(19) 0.0404(8) Uani 1 d . . .
N2 N 0.0137(3) 0.2606(3) 0.05016(17) 0.0348(7) Uani 1 d . . .
N1 N 0.2136(3) 0.1371(3) 0.04930(17) 0.0349(7) Uani 1 d . . .
N5 N 0.2434(3) 0.3155(3) 0.21469(17) 0.0315(7) Uani 1 d . . .
N6 N 0.0543(3) 0.1229(3) 0.34854(18) 0.0356(7) Uani 1 d . . .
O1 O -0.0829(3) 0.1383(3) 0.17218(15) 0.0385(6) Uani 1 d . . .
O2 O 0.0573(2) 0.0057(2) 0.17000(14) 0.0347(6) Uani 1 d . . .
H5O H 0.1438 0 0.2008 0.06 Uiso 1 d . . .
O3 O 0.1655(3) -0.4169(4) 0.1022(2) 0.0759(11) Uani 1 d . . .
O4 O 0.3133(4) -0.1989(3) 0.1055(2) 0.0792(11) Uani 1 d . . .
O5 O 0.3103(4) -0.2765(4) 0.2215(2) 0.0726(10) Uani 1 d . . .
O6 O 0.4011(4) -0.3549(4) 0.1305(2) 0.0802(11) Uani 1 d . . .
O7 O 0.7615(6) 0.1400(5) 0.4481(3) 0.1218(18) Uani 1 d . . A
O11 O 0.3116(3) -0.0077(3) 0.2404(2) 0.0671(9) Uani 1 d . . .
O12 O 0.3777(6) -0.0426(6) 0.3897(4) 0.1349(19) Uani 1 d . . .
H3O H 0.4375 0.0347 0.395 0.202 Uiso 1 calc R . .
Cl1 Cl 0.29908(11) -0.31205(10) 0.13804(6) 0.0479(3) Uani 1 d . . .
Zn2 Zn -0.07005(4) -0.00085(4) 0.23749(2) 0.03417(14) Uani 1 d . . .
Zn1 Zn 0.08736(4) 0.16284(4) 0.12415(2) 0.03147(13) Uani 1 d . . .
Cl2 Cl 0.73224(15) 0.24631(14) 0.46396(8) 0.0689(4) Uani 1 d D . .
O8A O 0.7990(19) 0.3511(11) 0.4302(9) 0.137(4) Uani 0.64 d PD 1 A
O9A O 0.7573(18) 0.2948(15) 0.5431(6) 0.130(7) Uani 0.64 d P 1 A
O10A O 0.5902(9) 0.2029(10) 0.4282(10) 0.134(4) Uani 0.64 d PD 1 A
O8B O 0.690(4) 0.287(3) 0.4011(10) 0.164(12) Uani 0.36 d PD 2 A
O9B O 0.663(5) 0.241(4) 0.519(2) 0.203(18) Uani 0.36 d P 2 A
O10B O 0.864(2) 0.342(3) 0.498(3) 0.293(19) Uani 0.36 d PD 2 A
H1O H 0.3144 -0.0703 0.2107 0.09 Uiso 1 d . . .
H2O H 0.338 -0.0216 0.2916 0.09 Uiso 1 d . . .
H4O H 0.4239 -0.0983 0.4122 0.12 Uiso 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 C1 C2 123.2(4) . .
C3 C2 C1 118.4(4) . .
C4 C3 C2 118.9(4) . .
C3 C4 C5 120.4(4) . .
N1 C5 C4 121.1(4) . .
N1 C5 C6 117.3(3) . .
C4 C5 C6 121.6(4) . .
C5 C6 C7 113.3(3) . .
N2 C7 C6 111.1(3) . .
N2 C8 C9 128.8(4) . .
C10 C9 C15 120.1(3) . .
C10 C9 C8 115.8(4) . .
C15 C9 C8 123.7(3) . .
C11 C10 C9 123.2(4) . .
C13 C11 C10 116.2(4) . .
C13 C11 C12 123.0(4) . .
C10 C11 C12 120.9(4) . .
C11 C13 C14 123.6(4) . .
C13 C14 C15 119.3(4) . .
C13 C14 C16 117.2(4) . .
C15 C14 C16 123.4(4) . .
O1 C15 C9 121.0(3) . .
O1 C15 C14 121.7(4) . .
C9 C15 C14 117.3(3) . .
N3 C16 C14 127.7(4) . .
N3 C17 C18 112.7(3) . .
C19 C18 C17 115.1(4) . .
N4 C19 C20 120.9(4) . .
N4 C19 C18 117.6(4) . .
C20 C19 C18 121.5(4) . .
C19 C20 C21 120.9(4) . .
C20 C21 C22 118.2(5) . .
C23 C22 C21 118.5(5) . .
N4 C23 C22 123.7(4) . .
N5 C24 C25 123.4(4) . .
C24 C25 C26 119.3(4) . .
C27 C26 C25 117.2(3) . .
C27 C26 C29 119.8(3) . .
C25 C26 C29 122.3(3) . .
C28 C27 C26 119.4(4) . .
N5 C28 C27 123.1(4) . .
C26 C29 C30 119.3(3) . 2_666
C26 C29 C30 113.4(3) . .
C30 C29 C30 90.0(3) 2_666 .
C31 C30 C29 120.0(3) . 2_666
C31 C30 C29 113.4(3) . .
C29 C30 C29 90.0(3) 2_666 .
C32 C31 C35 116.6(4) . .
C32 C31 C30 118.6(4) . .
C35 C31 C30 124.2(3) . .
C33 C32 C31 119.6(4) . .
N6 C33 C32 123.6(4) . .
N6 C34 C35 122.6(4) . .
C34 C35 C31 119.8(4) . .
C19 N4 C23 117.8(4) . .
C19 N4 Zn2 121.5(3) . .
C23 N4 Zn2 119.9(3) . .
C16 N3 C17 116.1(3) . .
C16 N3 Zn2 126.3(3) . .
C17 N3 Zn2 116.9(3) . .
C8 N2 C7 115.1(3) . .
C8 N2 Zn1 125.7(3) . .
C7 N2 Zn1 118.6(2) . .
C1 N1 C5 118.0(3) . .
C1 N1 Zn1 119.8(3) . .
C5 N1 Zn1 122.0(3) . .
C24 N5 C28 117.1(3) . .
C24 N5 Zn1 118.0(3) . .
C28 N5 Zn1 123.4(2) . .
C33 N6 C34 117.1(3) . .
C33 N6 Zn2 119.8(3) . .
C34 N6 Zn2 121.0(3) . .
C15 O1 Zn2 131.4(2) . .
C15 O1 Zn1 130.7(2) . .
Zn2 O1 Zn1 97.83(11) . .
Zn1 O2 Zn2 106.67(12) . .
O6 Cl1 O3 110.3(2) . .
O6 Cl1 O4 113.0(2) . .
O3 Cl1 O4 110.1(2) . .
O6 Cl1 O5 108.2(2) . .
O3 Cl1 O5 107.4(2) . .
O4 Cl1 O5 107.7(2) . .
O2 Zn2 N3 152.45(12) . .
O2 Zn2 O1 76.81(10) . .
N3 Zn2 O1 85.99(12) . .
O2 Zn2 N6 106.17(11) . .
N3 Zn2 N6 98.04(12) . .
O1 Zn2 N6 100.92(12) . .
O2 Zn2 N4 96.72(11) . .
N3 Zn2 N4 93.23(13) . .
O1 Zn2 N4 162.26(11) . .
N6 Zn2 N4 96.74(12) . .
O2 Zn1 N2 150.09(11) . .
O2 Zn1 N5 102.66(11) . .
N2 Zn1 N5 103.55(12) . .
O2 Zn1 O1 76.12(10) . .
N2 Zn1 O1 85.83(11) . .
N5 Zn1 O1 98.83(11) . .
O2 Zn1 N1 98.57(11) . .
N2 Zn1 N1 91.73(12) . .
N5 Zn1 N1 98.18(11) . .
O1 Zn1 N1 162.92(11) . .
O8B Cl2 O9B 115.6(17) . .
O8B Cl2 O9A 131.2(13) . .
O9B Cl2 O9A 41(2) . .
O8B Cl2 O7 115.2(11) . .
O9B Cl2 O7 114.4(12) . .
O9A Cl2 O7 113.6(7) . .
O8B Cl2 O10B 104(2) . .
O9B Cl2 O10B 107(2) . .
O9A Cl2 O10B 67(2) . .
O7 Cl2 O10B 98.6(17) . .
O8B Cl2 O8A 47.6(14) . .
O9B Cl2 O8A 130.2(15) . .
O9A Cl2 O8A 108.2(9) . .
O7 Cl2 O8A 114.4(6) . .
O10B Cl2 O8A 56.3(18) . .
O8B Cl2 O10A 58.9(15) . .
O9B Cl2 O10A 69.3(18) . .
O9A Cl2 O10A 108.1(8) . .
O7 Cl2 O10A 106.9(5) . .
O10B Cl2 O10A 153.5(17) . .
O8A Cl2 O10A 105.0(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.340(5) .
C1 C2 1.384(5) .
C2 C3 1.380(6) .
C3 C4 1.366(6) .
C4 C5 1.385(5) .
C5 N1 1.353(5) .
C5 C6 1.480(5) .
C6 C7 1.532(5) .
C7 N2 1.475(5) .
C8 N2 1.287(5) .
C8 C9 1.449(5) .
C9 C10 1.397(5) .
C9 C15 1.420(5) .
C10 C11 1.388(6) .
C11 C13 1.388(6) .
C11 C12 1.510(6) .
C13 C14 1.404(6) .
C14 C15 1.424(5) .
C14 C16 1.454(6) .
C15 O1 1.307(4) .
C16 N3 1.283(5) .
C17 N3 1.477(5) .
C17 C18 1.525(6) .
C18 C19 1.500(6) .
C19 N4 1.352(5) .
C19 C20 1.379(6) .
C20 C21 1.379(7) .
C21 C22 1.386(6) .
C22 C23 1.370(6) .
C23 N4 1.353(5) .
C24 N5 1.333(5) .
C24 C25 1.378(5) .
C25 C26 1.393(5) .
C26 C27 1.385(5) .
C26 C29 1.508(5) .
C27 C28 1.380(5) .
C28 N5 1.340(5) .
C29 C30 1.541(5) 2_666
C29 C30 1.606(5) .
C30 C31 1.505(5) .
C30 C29 1.541(5) 2_666
C31 C32 1.392(5) .
C31 C35 1.395(5) .
C32 C33 1.371(5) .
C33 N6 1.337(5) .
C34 N6 1.343(5) .
C34 C35 1.383(5) .
N4 Zn2 2.129(3) .
N3 Zn2 2.068(3) .
N2 Zn1 2.051(3) .
N1 Zn1 2.165(3) .
N5 Zn1 2.094(3) .
N6 Zn2 2.106(3) .
O1 Zn2 2.089(3) .
O1 Zn1 2.133(2) .
O2 Zn1 1.975(3) .
O2 Zn2 1.991(2) .
O3 Cl1 1.427(3) .
O4 Cl1 1.429(4) .
O5 Cl1 1.445(3) .
O6 Cl1 1.404(4) .
O7 Cl2 1.372(4) .
O12 H4O 1.021(5) .
Cl2 O8B 1.322(14) .
Cl2 O9B 1.34(2) .
Cl2 O9A 1.367(10) .
Cl2 O10B 1.375(15) .
Cl2 O8A 1.396(8) .
Cl2 O10A 1.415(8) .
