#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:31:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180185 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/81/7108138.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_7108138
loop_
_publ_author_name
'Yu Zeng'
'Zhiyong Fu'
'Hengjun Chen'
'Changchun Liu'
'Shijun Liao'
'Jingcao Dai'
_publ_section_title
;
 Photo- and thermally induced coloration of a crystalline MOF accompanying
 electron transfer and long-lived charge separation in a stable host-guest
 system
;
_journal_name_full               Chem.Commun.
_journal_page_first              8114
_journal_paper_doi               10.1039/c2cc33823h
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C44 H30 N2 O16 Zn3'
_chemical_formula_weight         1038.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.50(3)
_cell_angle_beta                 110.19(3)
_cell_angle_gamma                94.42(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5200(19)
_cell_length_b                   10.160(2)
_cell_length_c                   11.490(2)
_cell_measurement_reflns_used    3675
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.10
_cell_volume                     1004.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8180
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    1.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.092
_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     295
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0310
_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)+(0.0458P)²+0.3428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                3048
_reflns_number_total             3675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33823h.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core 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_cell_volume        1004.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108138
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.2937(3) 0.6012(3) 0.3022(3) 0.0475(7) Uani 1 1 d .
Zn1 Zn 0.67792(4) 0.26708(3) 0.25371(3) 0.02323(11) Uani 1 1 d .
Zn2 Zn 0.5000 0.0000 0.0000 0.02411(13) Uani 1 2 d S
O1 O 0.6812(3) -0.5099(2) 0.2029(2) 0.0475(6) Uani 1 1 d .
O2 O 0.7700(3) -0.55548(19) 0.39038(19) 0.0356(5) Uani 1 1 d .
O3 O 0.6083(2) -0.0409(2) 0.18051(17) 0.0313(5) Uani 1 1 d .
O4 O 0.7036(3) 0.13197(19) 0.35853(18) 0.0355(5) Uani 1 1 d .
O5 O 0.8408(2) 0.2315(2) 0.18576(18) 0.0327(5) Uani 1 1 d .
O6 O 0.6912(2) 0.0931(2) -0.00550(18) 0.0329(5) Uani 1 1 d .
O7 O 1.4744(2) 0.19866(19) 0.11231(18) 0.0277(4) Uani 1 1 d .
O8 O 1.4097(3) 0.3070(3) 0.26969(19) 0.0457(6) Uani 1 1 d .
C1 C 0.7776(3) -0.3223(3) 0.3866(3) 0.0292(6) Uani 1 1 d .
C2 C 0.8691(4) -0.2733(3) 0.5159(3) 0.0465(9) Uani 1 1 d .
H2A H 0.9130 -0.3334 0.5629 0.056 Uiso 1 1 calc R
C3 C 0.8943(5) -0.1364(3) 0.5737(3) 0.0637(13) Uani 1 1 d .
H3A H 0.9562 -0.1038 0.6600 0.076 Uiso 1 1 calc R
C4 C 0.8291(5) -0.0464(3) 0.5058(3) 0.0555(11) Uani 1 1 d .
H4A H 0.8449 0.0459 0.5472 0.067 Uiso 1 1 calc R
C5 C 0.7399(4) -0.0923(3) 0.3760(3) 0.0308(6) Uani 1 1 d .
C6 C 0.7162(3) -0.2300(3) 0.3179(2) 0.0259(6) Uani 1 1 d .
H6A H 0.6577 -0.2619 0.2307 0.031 Uiso 1 1 calc R
C7 C 0.7407(3) -0.4714(3) 0.3211(3) 0.0300(6) Uani 1 1 d .
C8 C 0.6769(3) 0.0073(3) 0.2980(3) 0.0279(6) Uani 1 1 d .
C9 C 0.9444(3) 0.1682(3) 0.0268(2) 0.0236(6) Uani 1 1 d .
C10 C 1.0937(3) 0.2051(3) 0.1122(2) 0.0239(6) Uani 1 1 d .
H10A H 1.1148 0.2286 0.2001 0.029 Uiso 1 1 calc R
C11 C 1.2121(3) 0.2075(3) 0.0681(2) 0.0244(6) Uani 1 1 d .
C12 C 1.1792(3) 0.1815(3) -0.0636(3) 0.0275(6) Uani 1 1 d .
H12A H 1.2576 0.1865 -0.0941 0.033 Uiso 1 1 calc R
C13 C 1.0301(3) 0.1482(3) -0.1490(3) 0.0301(6) Uani 1 1 d .
H13A H 1.0086 0.1329 -0.2366 0.036 Uiso 1 1 calc R
C14 C 0.9133(3) 0.1376(3) -0.1047(3) 0.0275(6) Uani 1 1 d .
H14A H 0.8136 0.1099 -0.1628 0.033 Uiso 1 1 calc R
C15 C 0.8157(3) 0.1634(3) 0.0728(3) 0.0239(6) Uani 1 1 d .
C16 C 1.3742(3) 0.2399(3) 0.1586(3) 0.0273(6) Uani 1 1 d .
C17 C 0.3255(4) 0.5856(4) 0.1952(3) 0.0536(9) Uani 1 1 d .
H17A H 0.4260 0.6016 0.2022 0.064 Uiso 1 1 calc R
C18 C 0.2124(4) 0.5466(4) 0.0763(3) 0.0452(8) Uani 1 1 d .
H18A H 0.2364 0.5371 0.0033 0.054 Uiso 1 1 calc R
C19 C 0.1513(4) 0.5742(4) 0.2930(3) 0.0498(9) Uani 1 1 d .
H19A H 0.1307 0.5833 0.3675 0.060 Uiso 1 1 calc R
C20 C 0.0347(4) 0.5335(3) 0.1773(3) 0.0462(8) Uani 1 1 d .
H20A H -0.0641 0.5138 0.1733 0.055 Uiso 1 1 calc R
C21 C 0.0629(4) 0.5211(3) 0.0639(3) 0.0357(7) Uani 1 1 d .
C22 C 0.4180(5) 0.6453(6) 0.4296(4) 0.0773(14) Uani 1 1 d .
H22A H 0.3765 0.6506 0.4954 0.116 Uiso 1 1 calc R
H22B H 0.4714 0.7336 0.4395 0.116 Uiso 1 1 calc R
H22C H 0.4868 0.5805 0.4368 0.116 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
C19 N1 C17 119.9(3) . .
C19 N1 C22 120.2(3) . .
C17 N1 C22 119.9(3) . .
O5 Zn1 O4 98.89(9) . .
O5 Zn1 O7 109.89(8) . 1_455
O4 Zn1 O7 104.94(9) . 1_455
O5 Zn1 O2 102.80(9) . 1_565
O4 Zn1 O2 101.66(8) . 1_565
O7 Zn1 O2 133.43(9) 1_455 1_565
O5 Zn1 O1 89.15(9) . 1_565
O4 Zn1 O1 159.13(8) . 1_565
O7 Zn1 O1 90.13(8) 1_455 1_565
O2 Zn1 O1 57.62(7) 1_565 1_565
O5 Zn1 C7 97.73(9) . 1_565
O4 Zn1 C7 130.81(9) . 1_565
O7 Zn1 C7 112.12(9) 1_455 1_565
O2 Zn1 C7 29.29(8) 1_565 1_565
O1 Zn1 C7 28.37(8) 1_565 1_565
O6 Zn2 O6 180.00 . 2_655
O6 Zn2 O3 84.97(8) . 2_655
O6 Zn2 O3 95.03(8) 2_655 2_655
O6 Zn2 O3 95.03(8) . .
O6 Zn2 O3 84.97(8) 2_655 .
O3 Zn2 O3 180.00 2_655 .
O6 Zn2 O7 90.85(8) . 2_755
O6 Zn2 O7 89.15(8) 2_655 2_755
O3 Zn2 O7 85.83(7) 2_655 2_755
O3 Zn2 O7 94.17(7) . 2_755
O6 Zn2 O7 89.15(8) . 1_455
O6 Zn2 O7 90.85(8) 2_655 1_455
O3 Zn2 O7 94.17(7) 2_655 1_455
O3 Zn2 O7 85.83(7) . 1_455
O7 Zn2 O7 180.00 2_755 1_455
C7 O1 Zn1 80.41(17) . 1_545
C7 O2 Zn1 99.85(17) . 1_545
C8 O3 Zn2 146.79(18) . .
C8 O4 Zn1 116.52(17) . .
C15 O5 Zn1 123.41(19) . .
C15 O6 Zn2 137.85(18) . .
C16 O7 Zn1 106.85(17) . 1_655
C16 O7 Zn2 134.91(18) . 1_655
Zn1 O7 Zn2 104.40(9) 1_655 1_655
C2 C1 C6 118.9(3) . .
C2 C1 C7 121.6(2) . .
C6 C1 C7 119.4(2) . .
C3 C2 C1 119.8(3) . .
C3 C2 H2A 120.1 . .
C1 C2 H2A 120.1 . .
C2 C3 C4 120.8(3) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C5 120.6(3) . .
C3 C4 H4A 119.7 . .
C5 C4 H4A 119.7 . .
C6 C5 C4 118.4(3) . .
C6 C5 C8 120.6(2) . .
C4 C5 C8 121.0(3) . .
C5 C6 C1 121.5(3) . .
C5 C6 H6A 119.3 . .
C1 C6 H6A 119.3 . .
O1 C7 O2 122.0(3) . .
O1 C7 C1 119.8(3) . .
O2 C7 C1 118.2(2) . .
O1 C7 Zn1 71.22(17) . 1_545
O2 C7 Zn1 50.85(14) . 1_545
C1 C7 Zn1 168.1(2) . 1_545
O3 C8 O4 126.4(2) . .
O3 C8 C5 116.9(2) . .
O4 C8 C5 116.7(2) . .
C10 C9 C14 119.4(3) . .
C10 C9 C15 121.4(2) . .
C14 C9 C15 119.2(2) . .
C9 C10 C11 120.8(2) . .
C9 C10 H10A 119.6 . .
C11 C10 H10A 119.6 . .
C10 C11 C12 119.2(2) . .
C10 C11 C16 121.6(2) . .
C12 C11 C16 119.2(3) . .
C13 C12 C11 120.1(3) . .
C13 C12 H12A 119.9 . .
C11 C12 H12A 119.9 . .
C14 C13 C12 120.3(2) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C13 C14 C9 120.1(3) . .
C13 C14 H14A 120.0 . .
C9 C14 H14A 120.0 . .
O6 C15 O5 125.8(3) . .
O6 C15 C9 116.8(2) . .
O5 C15 C9 117.3(2) . .
O8 C16 O7 122.1(3) . .
O8 C16 C11 120.8(3) . .
O7 C16 C11 117.0(2) . .
N1 C17 C18 121.0(3) . .
N1 C17 H17A 119.5 . .
C18 C17 H17A 119.5 . .
C17 C18 C21 120.4(3) . .
C17 C18 H18A 119.8 . .
C21 C18 H18A 119.8 . .
N1 C19 C20 121.6(3) . .
N1 C19 H19A 119.2 . .
C20 C19 H19A 119.2 . .
C19 C20 C21 120.2(3) . .
C19 C20 H20A 119.9 . .
C21 C20 H20A 119.9 . .
C18 C21 C20 117.0(3) . .
C18 C21 C21 121.7(3) . 2_565
C20 C21 C21 121.3(4) . 2_565
N1 C22 H22A 109.5 . .
N1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C19 1.325(5) .
N1 C17 1.345(4) .
N1 C22 1.477(5) .
Zn1 O5 1.986(2) .
Zn1 O4 1.9897(19) .
Zn1 O7 2.002(2) 1_455
Zn1 O2 2.016(2) 1_565
Zn1 O1 2.459(2) 1_565
Zn1 C7 2.561(3) 1_565
Zn2 O6 2.013(2) .
Zn2 O6 2.013(2) 2_655
Zn2 O3 2.1212(18) 2_655
Zn2 O3 2.1212(18) .
Zn2 O7 2.228(2) 2_755
Zn2 O7 2.228(2) 1_455
O1 C7 1.234(3) .
O1 Zn1 2.459(2) 1_545
O2 C7 1.272(3) .
O2 Zn1 2.016(2) 1_545
O3 C8 1.243(3) .
O4 C8 1.265(3) .
O5 C15 1.262(3) .
O6 C15 1.257(3) .
O7 C16 1.297(3) .
O7 Zn1 2.002(2) 1_655
O7 Zn2 2.228(2) 1_655
O8 C16 1.225(3) .
C1 C2 1.390(4) .
C1 C6 1.390(4) .
C1 C7 1.492(4) .
C2 C3 1.369(5) .
C2 H2A 0.9300 .
C3 C4 1.375(5) .
C3 H3A 0.9300 .
C4 C5 1.389(4) .
C4 H4A 0.9300 .
C5 C6 1.377(4) .
C5 C8 1.517(4) .
C6 H6A 0.9300 .
C7 Zn1 2.561(3) 1_545
C9 C10 1.386(4) .
C9 C14 1.393(4) .
C9 C15 1.494(4) .
C10 C11 1.386(4) .
C10 H10A 0.9300 .
C11 C12 1.395(4) .
C11 C16 1.495(4) .
C12 C13 1.383(4) .
C12 H12A 0.9300 .
C13 C14 1.380(4) .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C17 C18 1.367(5) .
C17 H17A 0.9300 .
C18 C21 1.378(5) .
C18 H18A 0.9300 .
C19 C20 1.358(5) .
C19 H19A 0.9300 .
C20 C21 1.400(4) .
C20 H20A 0.9300 .
C21 C21 1.486(6) 2_565
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O6 Zn2 O3 C8 67.2(4) . .
O6 Zn2 O3 C8 -112.8(4) 2_655 .
O3 Zn2 O3 C8 -71(100) 2_655 .
O7 Zn2 O3 C8 158.4(4) 2_755 .
O7 Zn2 O3 C8 -21.6(4) 1_455 .
O5 Zn1 O4 C8 -64.4(2) . .
O7 Zn1 O4 C8 49.1(2) 1_455 .
O2 Zn1 O4 C8 -169.5(2) 1_565 .
O1 Zn1 O4 C8 -176.0(2) 1_565 .
C7 Zn1 O4 C8 -172.7(2) 1_565 .
O4 Zn1 O5 C15 103.1(2) . .
O7 Zn1 O5 C15 -6.4(2) 1_455 .
O2 Zn1 O5 C15 -152.7(2) 1_565 .
O1 Zn1 O5 C15 -96.3(2) 1_565 .
C7 Zn1 O5 C15 -123.4(2) 1_565 .
O6 Zn2 O6 C15 -8(100) 2_655 .
O3 Zn2 O6 C15 149.7(3) 2_655 .
O3 Zn2 O6 C15 -30.3(3) . .
O7 Zn2 O6 C15 -124.6(3) 2_755 .
O7 Zn2 O6 C15 55.4(3) 1_455 .
C6 C1 C2 C3 1.4(6) . .
C7 C1 C2 C3 -176.9(4) . .
C1 C2 C3 C4 0.6(7) . .
C2 C3 C4 C5 -2.0(7) . .
C3 C4 C5 C6 1.3(6) . .
C3 C4 C5 C8 -175.5(4) . .
C4 C5 C6 C1 0.8(5) . .
C8 C5 C6 C1 177.6(3) . .
C2 C1 C6 C5 -2.1(5) . .
C7 C1 C6 C5 176.2(3) . .
Zn1 O1 C7 O2 3.7(3) 1_545 .
Zn1 O1 C7 C1 -175.2(3) 1_545 .
Zn1 O2 C7 O1 -4.5(3) 1_545 .
Zn1 O2 C7 C1 174.4(2) 1_545 .
C2 C1 C7 O1 -167.8(3) . .
C6 C1 C7 O1 13.8(4) . .
C2 C1 C7 O2 13.2(5) . .
C6 C1 C7 O2 -165.1(3) . .
C2 C1 C7 Zn1 34.7(12) . 1_545
C6 C1 C7 Zn1 -143.6(9) . 1_545
Zn2 O3 C8 O4 3.2(6) . .
Zn2 O3 C8 C5 -174.4(2) . .
Zn1 O4 C8 O3 -15.4(4) . .
Zn1 O4 C8 C5 162.1(2) . .
C6 C5 C8 O3 -2.3(4) . .
C4 C5 C8 O3 174.5(3) . .
C6 C5 C8 O4 179.9(3) . .
C4 C5 C8 O4 -3.3(5) . .
C14 C9 C10 C11 -2.1(4) . .
C15 C9 C10 C11 179.2(2) . .
C9 C10 C11 C12 4.4(4) . .
C9 C10 C11 C16 -176.8(2) . .
C10 C11 C12 C13 -2.7(4) . .
C16 C11 C12 C13 178.5(2) . .
C11 C12 C13 C14 -1.4(4) . .
C12 C13 C14 C9 3.8(4) . .
C10 C9 C14 C13 -2.1(4) . .
C15 C9 C14 C13 176.7(2) . .
Zn2 O6 C15 O5 -22.6(4) . .
Zn2 O6 C15 C9 158.45(19) . .
Zn1 O5 C15 O6 -10.9(4) . .
Zn1 O5 C15 C9 168.08(16) . .
C10 C9 C15 O6 -159.9(2) . .
C14 C9 C15 O6 21.3(3) . .
C10 C9 C15 O5 21.0(4) . .
C14 C9 C15 O5 -157.7(2) . .
Zn1 O7 C16 O8 -0.4(3) 1_655 .
Zn2 O7 C16 O8 131.6(3) 1_655 .
Zn1 O7 C16 C11 176.83(18) 1_655 .
Zn2 O7 C16 C11 -51.2(3) 1_655 .
C10 C11 C16 O8 -24.1(4) . .
C12 C11 C16 O8 154.7(3) . .
C10 C11 C16 O7 158.7(2) . .
C12 C11 C16 O7 -22.6(3) . .
C19 N1 C17 C18 2.2(5) . .
C22 N1 C17 C18 -179.1(4) . .
N1 C17 C18 C21 -0.6(6) . .
C17 N1 C19 C20 -1.4(5) . .
C22 N1 C19 C20 180.0 . .
N1 C19 C20 C21 -1.0(5) . .
C17 C18 C21 C20 -1.7(5) . .
C17 C18 C21 C21 179.8(3) . 2_565
C19 C20 C21 C18 2.5(5) . .
C19 C20 C21 C21 -179.0(3) . 2_565
