#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112092.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_7112092
loop_
_publ_author_name
'Dong Liu'
'Hui-Fang Wang'
'Brendan F. Abrahams'
'Jian-Ping Lang'
_publ_section_title
;
 Single-crystal-to-single-crystal transformation of a two-dimensional
 coordination polymer through highly selective [2+2] photodimerization of
 a conjugated dialkene
;
_journal_name_full               Chem.Commun.
_journal_page_first              3173
_journal_paper_doi               10.1039/c3cc49749f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C30 H20 N4 O13 Zn2 '
_chemical_formula_sum            'C30 H20 N4 O13 Zn2'
_chemical_formula_weight         775.28
_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                79.53(3)
_cell_angle_beta                 74.15(3)
_cell_angle_gamma                89.19(3)
_cell_formula_units_Z            2
_cell_length_a                   10.905(2)
_cell_length_b                   12.399(3)
_cell_length_c                   11.809(2)
_cell_measurement_temperature    223(2)
_cell_volume                     1509.4(6)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    CrystalMaker
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8396
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.6265
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.756
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5248
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0330
_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)+(0.0638P)²+1.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                4693
_reflns_number_total             5248
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49749f2.cif
_cod_data_source_block           1
_cod_database_code               7112092
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
Zn1 Zn 0.50364(3) 0.98414(3) 0.75118(3) 0.02756(12) Uani 1 1 d .
Zn2 Zn 0.44937(3) 0.87412(2) 0.54953(3) 0.02407(12) Uani 1 1 d .
N1 N 0.5240(2) 0.1046(2) -0.1625(2) 0.0323(5) Uani 1 1 d .
N2 N 0.4642(2) 0.7264(2) 0.4820(2) 0.0285(5) Uani 1 1 d .
N3 N -0.0955(6) 0.5983(6) 0.9084(7) 0.176(2) Uani 1 1 d U
N4 N 0.9947(3) 0.6414(3) 0.3995(3) 0.0561(9) Uani 1 1 d .
O1 O 0.35397(19) 0.89778(18) 0.85759(18) 0.0338(5) Uani 1 1 d .
O2 O 0.3348(2) 0.79667(17) 0.72418(18) 0.0334(5) Uani 1 1 d .
O3 O -0.0389(5) 0.5468(5) 0.8360(6) 0.176(2) Uani 1 1 d .
O4 O -0.2060(4) 0.5800(5) 0.9615(6) 0.173(3) Uani 1 1 d .
O5 O -0.2000(3) 0.8512(3) 1.2081(3) 0.0815(11) Uani 1 1 d .
O6 O -0.0142(2) 0.9302(2) 1.1943(2) 0.0559(7) Uani 1 1 d .
H1W H -0.0624 0.9501 1.2562 0.071(14) Uiso 1 1 d R
O7 O 0.67434(19) 0.92266(19) 0.72267(19) 0.0362(5) Uani 1 1 d .
O8 O 0.61763(19) 0.83315(19) 0.5980(2) 0.0389(5) Uani 1 1 d .
O9 O 1.1027(3) 0.6180(4) 0.3539(4) 0.1008(15) Uani 1 1 d .
O10 O 0.9028(3) 0.5979(3) 0.3854(4) 0.1029(15) Uani 1 1 d .
O11 O 1.16276(19) 0.97747(19) 0.6433(2) 0.0385(5) Uani 1 1 d .
O12 O 1.28007(18) 0.89300(18) 0.50308(18) 0.0321(5) Uani 1 1 d .
O13 O 0.44425(17) 1.02614(15) 0.60911(17) 0.0248(4) Uani 1 1 d .
H2W H 0.3685 1.0467 0.6342 0.078(15) Uiso 1 1 d R
C1 C 0.6315(3) 0.1671(3) -0.1965(3) 0.0394(7) Uani 1 1 d .
H1 H 0.6979 0.1526 -0.2612 0.047 Uiso 1 1 calc R
C2 C 0.6487(3) 0.2512(3) -0.1410(3) 0.0422(8) Uani 1 1 d .
H2 H 0.7252 0.2939 -0.1683 0.051 Uiso 1 1 calc R
C3 C 0.5530(3) 0.2730(3) -0.0445(3) 0.0349(7) Uani 1 1 d .
C4 C 0.4411(3) 0.2088(3) -0.0106(3) 0.0404(8) Uani 1 1 d .
H4 H 0.3729 0.2220 0.0533 0.048 Uiso 1 1 calc R
C5 C 0.4301(3) 0.1263(3) -0.0706(3) 0.0384(7) Uani 1 1 d .
H5 H 0.3538 0.0834 -0.0464 0.046 Uiso 1 1 calc R
C6 C 0.5734(4) 0.3591(3) 0.0184(3) 0.0431(8) Uani 1 1 d .
H6 H 0.6436 0.4083 -0.0190 0.052 Uiso 1 1 calc R
C7 C 0.5009(4) 0.3733(3) 0.1242(3) 0.0462(9) Uani 1 1 d .
H7 H 0.4297 0.3250 0.1609 0.055 Uiso 1 1 calc R
C8 C 0.5225(4) 0.4568(3) 0.1870(3) 0.0432(8) Uani 1 1 d .
H8 H 0.5952 0.5038 0.1528 0.052 Uiso 1 1 calc R
C9 C 0.4456(4) 0.4710(3) 0.2904(3) 0.0478(9) Uani 1 1 d .
H9 H 0.3762 0.4204 0.3247 0.057 Uiso 1 1 calc R
C10 C 0.4565(3) 0.5568(2) 0.3576(3) 0.0354(7) Uani 1 1 d .
C11 C 0.5606(3) 0.6306(3) 0.3244(3) 0.0370(7) Uani 1 1 d .
H11 H 0.6304 0.6243 0.2589 0.044 Uiso 1 1 calc R
C12 C 0.5606(3) 0.7128(2) 0.3882(3) 0.0312(6) Uani 1 1 d .
H12 H 0.6318 0.7619 0.3648 0.037 Uiso 1 1 calc R
C13 C 0.3666(3) 0.6526(2) 0.5166(3) 0.0321(6) Uani 1 1 d .
H13 H 0.2998 0.6588 0.5846 0.039 Uiso 1 1 calc R
C14 C 0.3595(3) 0.5687(3) 0.4580(3) 0.0371(7) Uani 1 1 d .
H14 H 0.2888 0.5190 0.4857 0.044 Uiso 1 1 calc R
C15 C 0.1642(3) 0.7929(3) 0.8974(3) 0.0348(7) Uani 1 1 d .
C16 C 0.1070(3) 0.8412(3) 0.9947(3) 0.0344(7) Uani 1 1 d .
H16 H 0.1532 0.8941 1.0158 0.041 Uiso 1 1 calc R
C17 C -0.0186(3) 0.8122(3) 1.0619(3) 0.0429(8) Uani 1 1 d .
C18 C -0.0849(4) 0.7323(4) 1.0330(4) 0.0660(12) Uani 1 1 d U
H18 H -0.1695 0.7118 1.0772 0.079 Uiso 1 1 calc R
C19 C -0.0243(4) 0.6830(4) 0.9377(5) 0.0781(14) Uani 1 1 d U
C20 C 0.0982(4) 0.7127(3) 0.8693(4) 0.0564(10) Uani 1 1 d U
H20 H 0.1364 0.6786 0.8041 0.068 Uiso 1 1 calc R
C21 C 0.2953(3) 0.8311(2) 0.8190(3) 0.0291(6) Uani 1 1 d .
C22 C -0.0865(3) 0.8657(3) 1.1631(3) 0.0452(8) Uani 1 1 d .
C23 C 0.8318(3) 0.8309(2) 0.5966(3) 0.0295(6) Uani 1 1 d .
C24 C 0.8509(3) 0.7523(3) 0.5256(3) 0.0347(7) Uani 1 1 d .
H24 H 0.7814 0.7180 0.5118 0.042 Uiso 1 1 calc R
C25 C 0.9743(3) 0.7249(3) 0.4749(3) 0.0353(7) Uani 1 1 d .
C26 C 1.0782(3) 0.7761(3) 0.4894(3) 0.0343(7) Uani 1 1 d .
H26 H 1.1612 0.7573 0.4517 0.041 Uiso 1 1 calc R
C27 C 1.0597(3) 0.8557(2) 0.5599(3) 0.0281(6) Uani 1 1 d .
C28 C 0.9353(3) 0.8815(2) 0.6161(3) 0.0277(6) Uani 1 1 d .
H28 H 0.9216 0.9331 0.6671 0.033 Uiso 1 1 calc R
C29 C 0.6976(3) 0.8649(2) 0.6429(3) 0.0303(6) Uani 1 1 d .
C30 C 1.1750(3) 0.9144(2) 0.5713(3) 0.0284(6) Uani 1 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 0.0000 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
O13 Zn1 O1 99.69(9) . .
O13 Zn1 O7 114.92(9) . .
O1 Zn1 O7 120.87(10) . .
O13 Zn1 N1 116.43(10) . 1_566
O1 Zn1 N1 104.08(10) . 1_566
O7 Zn1 N1 101.23(10) . 1_566
O13 Zn1 Zn2 41.60(6) . .
O1 Zn1 Zn2 85.47(6) . .
O7 Zn1 Zn2 90.30(7) . .
N1 Zn1 Zn2 157.91(8) 1_566 .
O12 Zn2 O8 172.59(9) 1_455 .
O12 Zn2 O13 93.78(8) 1_455 2_676
O8 Zn2 O13 90.05(9) . 2_676
O12 Zn2 N2 86.27(9) 1_455 .
O8 Zn2 N2 87.00(9) . .
O13 Zn2 N2 96.51(9) 2_676 .
O12 Zn2 O13 95.18(8) 1_455 .
O8 Zn2 O13 91.72(8) . .
O13 Zn2 O13 80.35(8) 2_676 .
N2 Zn2 O13 176.61(8) . .
O12 Zn2 O2 86.10(9) 1_455 .
O8 Zn2 O2 91.18(9) . .
O13 Zn2 O2 170.43(7) 2_676 .
N2 Zn2 O2 93.04(9) . .
O13 Zn2 O2 90.12(8) . .
O12 Zn2 Zn1 122.05(6) 1_455 .
O8 Zn2 Zn1 62.93(7) . .
O13 Zn2 Zn1 103.46(5) 2_676 .
N2 Zn2 Zn1 143.39(7) . .
O13 Zn2 Zn1 37.39(6) . .
O2 Zn2 Zn1 68.81(6) . .
C5 N1 C1 118.0(3) . .
C5 N1 Zn1 121.2(2) . 1_544
C1 N1 Zn1 120.8(2) . 1_544
C12 N2 C13 117.2(3) . .
C12 N2 Zn2 120.8(2) . .
C13 N2 Zn2 120.81(19) . .
O3 N3 O4 122.9(5) . .
O3 N3 C19 117.9(5) . .
O4 N3 C19 119.2(5) . .
O9 N4 O10 122.4(3) . .
O9 N4 C25 118.9(3) . .
O10 N4 C25 118.7(3) . .
C21 O1 Zn1 120.71(18) . .
C21 O2 Zn2 131.80(19) . .
C22 O6 H1W 104.5 . .
C29 O7 Zn1 113.55(18) . .
C29 O8 Zn2 144.0(2) . .
C30 O12 Zn2 125.07(19) . 1_655
Zn1 O13 Zn2 124.02(9) . 2_676
Zn1 O13 Zn2 101.01(9) . .
Zn2 O13 Zn2 99.65(8) 2_676 .
Zn1 O13 H2W 105.4 . .
Zn2 O13 H2W 113.5 2_676 .
Zn2 O13 H2W 112.3 . .
N1 C1 C2 122.7(3) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C1 C2 C3 119.7(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 117.3(3) . .
C2 C3 C6 119.8(3) . .
C4 C3 C6 122.9(3) . .
C5 C4 C3 119.9(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 122.4(3) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C7 C6 C3 125.1(3) . .
C7 C6 H6 117.4 . .
C3 C6 H6 117.4 . .
C6 C7 C8 125.0(4) . .
C6 C7 H7 117.5 . .
C8 C7 H7 117.5 . .
C9 C8 C7 123.3(4) . .
C9 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
C8 C9 C10 127.1(3) . .
C8 C9 H9 116.5 . .
C10 C9 H9 116.5 . .
C14 C10 C11 116.9(3) . .
C14 C10 C9 120.2(3) . .
C11 C10 C9 123.0(3) . .
C12 C11 C10 119.5(3) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
N2 C12 C11 123.1(3) . .
N2 C12 H12 118.5 . .
C11 C12 H12 118.5 . .
N2 C13 C14 123.1(3) . .
N2 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C10 120.1(3) . .
C13 C14 H14 120.0 . .
C10 C14 H14 120.0 . .
C20 C15 C16 119.6(3) . .
C20 C15 C21 119.8(3) . .
C16 C15 C21 120.6(3) . .
C15 C16 C17 120.8(3) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 119.5(3) . .
C18 C17 C22 117.6(3) . .
C16 C17 C22 122.8(3) . .
C17 C18 C19 118.6(3) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C20 C19 C18 122.3(4) . .
C20 C19 N3 119.7(4) . .
C18 C19 N3 118.0(4) . .
C15 C20 C19 119.2(3) . .
C15 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
O2 C21 O1 126.5(3) . .
O2 C21 C15 118.0(3) . .
O1 C21 C15 115.5(3) . .
O5 C22 O6 124.4(3) . .
O5 C22 C17 121.4(3) . .
O6 C22 C17 114.1(3) . .
C24 C23 C28 120.3(3) . .
C24 C23 C29 117.4(3) . .
C28 C23 C29 122.2(3) . .
C23 C24 C25 118.6(3) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C26 C25 C24 122.2(3) . .
C26 C25 N4 119.0(3) . .
C24 C25 N4 118.7(3) . .
C25 C26 C27 119.4(3) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C26 C27 C28 119.3(3) . .
C26 C27 C30 118.8(2) . .
C28 C27 C30 121.9(3) . .
C23 C28 C27 120.1(3) . .
C23 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
O8 C29 O7 125.0(3) . .
O8 C29 C23 116.3(3) . .
O7 C29 C23 118.6(3) . .
O11 C30 O12 124.8(3) . .
O11 C30 C27 120.4(3) . .
O12 C30 C27 114.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O13 1.942(2) .
Zn1 O1 1.957(2) .
Zn1 O7 1.967(2) .
Zn1 N1 2.001(3) 1_566
Zn1 Zn2 3.1393(9) .
Zn2 O12 2.064(2) 1_455
Zn2 O8 2.096(2) .
Zn2 O13 2.096(2) 2_676
Zn2 N2 2.114(2) .
Zn2 O13 2.1233(19) .
Zn2 O2 2.155(2) .
N1 C5 1.337(4) .
N1 C1 1.339(4) .
N1 Zn1 2.001(3) 1_544
N2 C12 1.337(4) .
N2 C13 1.338(4) .
N3 O3 1.190(6) .
N3 O4 1.201(6) .
N3 C19 1.458(6) .
N4 O9 1.209(4) .
N4 O10 1.210(4) .
N4 C25 1.460(4) .
O1 C21 1.269(4) .
O2 C21 1.236(3) .
O5 C22 1.208(4) .
O6 C22 1.296(4) .
O6 H1W 0.8500 .
O7 C29 1.255(4) .
O8 C29 1.239(4) .
O11 C30 1.237(4) .
O12 C30 1.263(3) .
O12 Zn2 2.064(2) 1_655
O13 Zn2 2.097(2) 2_676
O13 H2W 0.8500 .
C1 C2 1.369(5) .
C1 H1 0.9400 .
C2 C3 1.384(5) .
C2 H2 0.9400 .
C3 C4 1.389(5) .
C3 C6 1.458(4) .
C4 C5 1.370(4) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 C7 1.324(5) .
C6 H6 0.9400 .
C7 C8 1.436(5) .
C7 H7 0.9400 .
C8 C9 1.319(5) .
C8 H8 0.9400 .
C9 C10 1.461(4) .
C9 H9 0.9400 .
C10 C14 1.386(5) .
C10 C11 1.392(5) .
C11 C12 1.373(4) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.364(4) .
C13 H13 0.9400 .
C14 H14 0.9400 .
C15 C20 1.374(5) .
C15 C16 1.384(4) .
C15 C21 1.504(4) .
C16 C17 1.397(4) .
C16 H16 0.9400 .
C17 C18 1.378(5) .
C17 C22 1.485(5) .
C18 C19 1.382(6) .
C18 H18 0.9400 .
C19 C20 1.375(5) .
C20 H20 0.9400 .
C23 C24 1.375(4) .
C23 C28 1.391(4) .
C23 C29 1.499(4) .
C24 C25 1.380(4) .
C24 H24 0.9400 .
C25 C26 1.373(4) .
C26 C27 1.381(4) .
C26 H26 0.9400 .
C27 C28 1.398(4) .
C27 C30 1.511(4) .
C28 H28 0.9400 .
