#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214720.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_7214720
loop_
_publ_author_name
'Qin, Jie'
'Qin, Na'
'Geng, Cui-Hong'
'Ma, Jian-Ping'
'Liu, Qi-Kui'
'Wu, Dan'
'Zhao, Chao-Wei'
'Dong, Yu-Bin'
_publ_section_title
;
 Coordination polymer-templated photoinduced [2 + 2] dimerization of
 pyridine-based derivative
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8499
_journal_paper_doi               10.1039/c2ce25561h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C30 H24 N4 O8 Zn'
_chemical_formula_weight         633.90
_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                108.791(4)
_cell_angle_beta                 104.892(3)
_cell_angle_gamma                107.590(3)
_cell_formula_units_Z            1
_cell_length_a                   8.388(2)
_cell_length_b                   9.738(2)
_cell_length_c                   9.873(3)
_cell_measurement_reflns_used    1248
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.821
_cell_measurement_theta_min      2.369
_cell_volume                     669.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3538
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.980
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.8511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0441
_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)+(0.0596P)²+0.1691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2223
_reflns_number_total             2452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7214720
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
C1 C 0.8209(4) 0.2791(4) 1.2438(4) 0.0334(7) Uani 1 1 d .
H1 H 0.9090 0.2650 1.3103 0.040 Uiso 1 1 calc R
C2 C 0.7602(5) 0.3924(4) 1.3025(4) 0.0423(8) Uani 1 1 d .
H2 H 0.8068 0.4547 1.4093 0.051 Uiso 1 1 calc R
C3 C 0.6299(5) 0.4143(4) 1.2033(4) 0.0431(8) Uani 1 1 d .
H3 H 0.5906 0.4920 1.2439 0.052 Uiso 1 1 calc R
C4 C 0.5591(4) 0.3227(4) 1.0468(4) 0.0364(8) Uani 1 1 d .
H4 H 0.4722 0.3391 0.9818 0.044 Uiso 1 1 calc R
C5 C 0.6150(4) 0.2037(3) 0.9814(3) 0.0268(6) Uani 1 1 d .
C6 C 0.7493(4) 0.1857(3) 1.0840(3) 0.0262(6) Uani 1 1 d .
C7 C 0.7518(4) -0.0225(4) 0.8677(3) 0.0278(6) Uani 1 1 d .
C8 C 0.6075(4) -0.0086(4) 0.7646(4) 0.0306(7) Uani 1 1 d .
H8 H 0.5565 -0.0767 0.6590 0.037 Uiso 1 1 calc R
C9 C 0.5448(4) 0.1009(4) 0.8183(3) 0.0274(6) Uani 1 1 d .
C10 C 0.4006(4) 0.1201(4) 0.7049(3) 0.0300(7) Uani 1 1 d .
C11 C 0.1031(4) -0.2657(4) 0.3360(4) 0.0326(7) Uani 1 1 d .
H11 H 0.1715 -0.2401 0.4383 0.039 Uiso 1 1 calc R
C12 C 0.1040(4) -0.3890(4) 0.2187(4) 0.0323(7) Uani 1 1 d .
H12 H 0.1735 -0.4426 0.2434 0.039 Uiso 1 1 calc R
C13 C 0.0023(4) -0.4338(3) 0.0641(3) 0.0259(6) Uani 1 1 d .
C14 C -0.0937(4) -0.3442(4) 0.0397(3) 0.0311(7) Uani 1 1 d .
H14 H -0.1641 -0.3676 -0.0613 0.037 Uiso 1 1 calc R
C15 C -0.0860(4) -0.2220(4) 0.1623(3) 0.0301(7) Uani 1 1 d .
H15 H -0.1510 -0.1639 0.1409 0.036 Uiso 1 1 calc R
N1 N 0.0098(3) -0.1814(3) 0.3111(3) 0.0276(5) Uani 1 1 d .
N2 N 0.8121(3) 0.0734(3) 1.0208(3) 0.0283(6) Uani 1 1 d .
H2A H 0.8958 0.0643 1.0843 0.034 Uiso 1 1 calc R
O1 O 0.2413(3) 0.0181(2) 0.6540(2) 0.0301(5) Uani 1 1 d .
O2 O 0.4534(3) 0.2363(3) 0.6756(3) 0.0589(8) Uani 1 1 d .
O3 O 0.8238(3) -0.1141(3) 0.8226(2) 0.0349(5) Uani 1 1 d .
O4 O 0.1522(3) 0.1913(2) 0.4595(2) 0.0310(5) Uani 1 1 d .
Zn1 Zn 0.0000 0.0000 0.5000 0.02510(18) Uani 1 2 d S
H4A H 0.2605 0.2314 0.5281 0.038 Uiso 1 1 d R
H4B H 0.1719 0.1752 0.3756 0.038 Uiso 1 1 d 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
C2 C1 C6 119.4(3) . .
C2 C1 H1 120.3 . .
C6 C1 H1 120.3 . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.4(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 121.3(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 117.2(3) . .
C6 C5 C9 118.3(3) . .
C4 C5 C9 124.5(3) . .
C1 C6 N2 120.6(3) . .
C1 C6 C5 121.4(3) . .
N2 C6 C5 118.0(3) . .
O3 C7 N2 119.9(3) . .
O3 C7 C8 123.9(3) . .
N2 C7 C8 116.3(3) . .
C9 C8 C7 121.3(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C5 120.9(3) . .
C8 C9 C10 120.1(3) . .
C5 C9 C10 119.0(3) . .
O2 C10 O1 127.1(3) . .
O2 C10 C9 116.8(3) . .
O1 C10 C9 116.1(3) . .
N1 C11 C12 123.6(3) . .
N1 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C13 120.6(3) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C12 C13 C14 115.1(3) . .
C12 C13 C13 122.2(3) . 2_545
C14 C13 C13 122.7(3) . 2_545
C15 C14 C13 120.9(3) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
N1 C15 C14 123.6(3) . .
N1 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C11 N1 C15 116.1(3) . .
C11 N1 Zn1 121.8(2) . .
C15 N1 Zn1 121.96(19) . .
C7 N2 C6 125.1(2) . .
C7 N2 H2A 117.5 . .
C6 N2 H2A 117.4 . .
C10 O1 Zn1 129.18(19) . .
Zn1 O4 H4A 104.8 . .
Zn1 O4 H4B 122.3 . .
H4A O4 H4B 101.4 . .
O1 Zn1 O1 180.00(11) 2_556 .
O1 Zn1 O4 88.93(8) 2_556 .
O1 Zn1 O4 91.07(8) . .
O1 Zn1 O4 91.07(8) 2_556 2_556
O1 Zn1 O4 88.93(8) . 2_556
O4 Zn1 O4 180.00(8) . 2_556
O1 Zn1 N1 90.05(8) 2_556 .
O1 Zn1 N1 89.95(8) . .
O4 Zn1 N1 93.64(9) . .
O4 Zn1 N1 86.36(9) 2_556 .
O1 Zn1 N1 89.95(8) 2_556 2_556
O1 Zn1 N1 90.05(8) . 2_556
O4 Zn1 N1 86.36(9) . 2_556
O4 Zn1 N1 93.64(9) 2_556 2_556
N1 Zn1 N1 180.00(12) . 2_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.376(5) .
C1 C6 1.391(4) .
C1 H1 0.9300 .
C2 C3 1.388(5) .
C2 H2 0.9300 .
C3 C4 1.363(5) .
C3 H3 0.9300 .
C4 C5 1.408(4) .
C4 H4 0.9300 .
C5 C6 1.404(4) .
C5 C9 1.435(4) .
C6 N2 1.393(4) .
C7 O3 1.252(3) .
C7 N2 1.351(4) .
C7 C8 1.439(4) .
C8 C9 1.347(4) .
C8 H8 0.9300 .
C9 C10 1.525(4) .
C10 O2 1.238(4) .
C10 O1 1.247(4) .
C11 N1 1.329(4) .
C11 C12 1.377(4) .
C11 H11 0.9300 .
C12 C13 1.387(4) .
C12 H12 0.9300 .
C13 C14 1.389(4) .
C13 C13 1.469(6) 2_545
C14 C15 1.368(4) .
C14 H14 0.9300 .
C15 N1 1.337(4) .
C15 H15 0.9300 .
N1 Zn1 2.156(2) .
N2 H2A 0.8600 .
O1 Zn1 2.1141(19) .
O4 Zn1 2.137(2) .
O4 H4A 0.8582 .
O4 H4B 0.8599 .
Zn1 O1 2.1141(19) 2_556
Zn1 O4 2.137(2) 2_556
Zn1 N1 2.156(2) 2_556
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B O3 0.86 1.87 2.719(3) 170.6 2_656
N2 H2A O3 0.86 2.13 2.884(3) 146.6 2_757
O4 H4A O2 0.86 1.85 2.662(3) 156.3 .
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
C6 C1 C2 C3 -0.5(5) . .
C1 C2 C3 C4 0.7(5) . .
C2 C3 C4 C5 0.2(5) . .
C3 C4 C5 C6 -1.3(5) . .
C3 C4 C5 C9 179.0(3) . .
C2 C1 C6 N2 178.1(3) . .
C2 C1 C6 C5 -0.6(5) . .
C4 C5 C6 C1 1.5(4) . .
C9 C5 C6 C1 -178.7(3) . .
C4 C5 C6 N2 -177.2(3) . .
C9 C5 C6 N2 2.6(4) . .
O3 C7 C8 C9 -174.7(3) . .
N2 C7 C8 C9 3.9(4) . .
C7 C8 C9 C5 -2.5(4) . .
C7 C8 C9 C10 175.9(3) . .
C6 C5 C9 C8 -0.8(4) . .
C4 C5 C9 C8 179.0(3) . .
C6 C5 C9 C10 -179.2(3) . .
C4 C5 C9 C10 0.5(4) . .
C8 C9 C10 O2 -102.9(4) . .
C5 C9 C10 O2 75.5(4) . .
C8 C9 C10 O1 78.3(4) . .
C5 C9 C10 O1 -103.2(3) . .
N1 C11 C12 C13 -0.9(5) . .
C11 C12 C13 C14 1.2(4) . .
C11 C12 C13 C13 -179.0(3) . 2_545
C12 C13 C14 C15 -0.4(4) . .
C13 C13 C14 C15 179.9(3) 2_545 .
C13 C14 C15 N1 -0.9(5) . .
C12 C11 N1 C15 -0.3(5) . .
C12 C11 N1 Zn1 176.0(2) . .
C14 C15 N1 C11 1.2(4) . .
C14 C15 N1 Zn1 -175.1(2) . .
O3 C7 N2 C6 176.6(3) . .
C8 C7 N2 C6 -2.0(4) . .
C1 C6 N2 C7 -179.8(3) . .
C5 C6 N2 C7 -1.1(4) . .
O2 C10 O1 Zn1 0.1(5) . .
C9 C10 O1 Zn1 178.69(18) . .
C10 O1 Zn1 O1 -122(100) . 2_556
C10 O1 Zn1 O4 6.9(2) . .
C10 O1 Zn1 O4 -173.1(2) . 2_556
C10 O1 Zn1 N1 100.6(2) . .
C10 O1 Zn1 N1 -79.4(2) . 2_556
C11 N1 Zn1 O1 -158.8(2) . 2_556
C15 N1 Zn1 O1 17.2(2) . 2_556
C11 N1 Zn1 O1 21.2(2) . .
C15 N1 Zn1 O1 -162.8(2) . .
C11 N1 Zn1 O4 112.2(2) . .
C15 N1 Zn1 O4 -71.8(2) . .
C11 N1 Zn1 O4 -67.8(2) . 2_556
C15 N1 Zn1 O4 108.2(2) . 2_556
C11 N1 Zn1 N1 -58(100) . 2_556
C15 N1 Zn1 N1 118(100) . 2_556
