#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214731.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_7214731
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 H40 N6 O16 Zn'
_chemical_formula_weight         806.05
_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                99.906(9)
_cell_angle_beta                 104.443(9)
_cell_angle_gamma                105.949(9)
_cell_formula_units_Z            1
_cell_length_a                   6.904(5)
_cell_length_b                   10.602(7)
_cell_length_c                   13.212(9)
_cell_measurement_reflns_used    1885
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.971
_cell_measurement_theta_min      2.959
_cell_volume                     869.9(10)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4558
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9395
_exptl_absorpt_correction_T_min  0.7863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0384
_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)+(0.0469P)²+0.3435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2847
_reflns_number_total             3169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           9
_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               7214731
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 0.4740(4) 0.4896(2) 0.6511(2) 0.0322(5) Uani 1 1 d .
C2 C 0.4440(4) 0.4720(2) 0.7530(2) 0.0320(5) Uani 1 1 d .
H2 H 0.5611 0.5048 0.8151 0.038 Uiso 1 1 calc R
C3 C 0.2520(4) 0.4096(2) 0.76073(19) 0.0286(5) Uani 1 1 d .
C4 C 0.2298(4) 0.3991(2) 0.8710(2) 0.0312(5) Uani 1 1 d .
C5 C 0.0687(4) 0.3538(2) 0.66498(19) 0.0304(5) Uani 1 1 d .
C6 C -0.1368(4) 0.2840(3) 0.6641(2) 0.0415(6) Uani 1 1 d .
H6 H -0.1615 0.2729 0.7286 0.050 Uiso 1 1 calc R
C7 C -0.3007(4) 0.2324(3) 0.5694(2) 0.0524(8) Uani 1 1 d .
H7 H -0.4361 0.1863 0.5698 0.063 Uiso 1 1 calc R
C8 C -0.2670(4) 0.2482(3) 0.4724(2) 0.0507(7) Uani 1 1 d .
H8 H -0.3802 0.2129 0.4085 0.061 Uiso 1 1 calc R
C9 C -0.0693(4) 0.3149(3) 0.4697(2) 0.0407(6) Uani 1 1 d .
H9 H -0.0474 0.3256 0.4045 0.049 Uiso 1 1 calc R
C10 C 0.0991(4) 0.3667(2) 0.5659(2) 0.0319(5) Uani 1 1 d .
C11 C 0.2074(4) 0.0464(2) 0.82704(19) 0.0296(5) Uani 1 1 d .
H11 H 0.3278 0.0814 0.8876 0.036 Uiso 1 1 calc R
C12 C 0.2305(4) 0.0576(3) 0.72853(19) 0.0335(6) Uani 1 1 d .
H12 H 0.3631 0.0995 0.7227 0.040 Uiso 1 1 calc R
C13 C 0.0544(4) 0.0059(3) 0.63889(19) 0.0327(6) Uani 1 1 d .
C14 C -0.1377(4) -0.0599(3) 0.6506(2) 0.0544(9) Uani 1 1 d .
H14 H -0.2588 -0.1000 0.5907 0.065 Uiso 1 1 calc R
C15 C -0.1466(4) -0.0652(3) 0.7520(2) 0.0485(8) Uani 1 1 d .
H15 H -0.2770 -0.1081 0.7597 0.058 Uiso 1 1 calc R
N1 N 0.0229(3) -0.0116(2) 0.84059(15) 0.0281(4) Uani 1 1 d .
N2 N 0.2993(3) 0.4331(2) 0.56349(16) 0.0343(5) Uani 1 1 d .
H2C H 0.3140 0.4390 0.5015 0.041 Uiso 1 1 calc R
N3 N 0.0830(3) 0.0251(2) 0.53845(16) 0.0369(5) Uani 1 1 d .
O1 O 0.1726(3) 0.21182(16) 1.05251(13) 0.0317(4) Uani 1 1 d .
H1A H 0.2218 0.2610 1.0142 0.048 Uiso 1 1 d R
H2A H 0.4103 0.0138 1.0837 0.048 Uiso 1 1 d R
O2 O 0.2864(3) -0.03856(17) 1.04451(14) 0.0361(4) Uani 1 1 d .
H1B H 0.1040 0.2583 1.0793 0.054 Uiso 1 1 d R
H2B H 0.2884 -0.1150 1.0552 0.054 Uiso 1 1 d R
O3 O 0.3413(3) 0.34335(19) 0.92369(14) 0.0403(4) Uani 1 1 d .
O4 O 0.1018(3) 0.44717(19) 0.90063(15) 0.0425(5) Uani 1 1 d .
O5 O 0.6473(3) 0.5523(2) 0.64162(14) 0.0432(5) Uani 1 1 d .
O6 O 0.6997(3) 0.27380(19) 0.90527(18) 0.0489(5) Uani 1 1 d .
O7 O 0.9994(3) 0.64949(18) 0.82272(14) 0.0386(4) Uani 1 1 d .
O8 O 0.4079(3) 0.7992(2) 0.82241(18) 0.0515(5) Uani 1 1 d .
Zn1 Zn 0.0000 0.0000 1.0000 0.02457(13) Uani 1 2 d S
H7A H 0.8997 0.6187 0.7630 0.037 Uiso 1 1 d R
H6B H 0.6006 0.3055 0.9077 0.037 Uiso 1 1 d R
H8B H 0.2798 0.7647 0.8199 0.037 Uiso 1 1 d R
H6A H 0.8221 0.3315 0.9192 0.037 Uiso 1 1 d R
H7B H 1.0299 0.5893 0.8523 0.037 Uiso 1 1 d R
H8A H 0.4909 0.7589 0.8493 0.037 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
O5 C1 N2 120.4(2) . .
O5 C1 C2 124.0(2) . .
N2 C1 C2 115.7(2) . .
C3 C2 C1 122.1(2) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
C2 C3 C5 120.1(2) . .
C2 C3 C4 119.6(2) . .
C5 C3 C4 120.3(2) . .
O4 C4 O3 125.7(2) . .
O4 C4 C3 117.1(2) . .
O3 C4 C3 117.3(2) . .
C10 C5 C6 117.8(2) . .
C10 C5 C3 117.7(2) . .
C6 C5 C3 124.4(2) . .
C7 C6 C5 120.5(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 120.5(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 120.7(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 119.0(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 119.3(2) . .
N2 C10 C5 119.4(2) . .
C9 C10 C5 121.3(2) . .
N1 C11 C12 123.5(2) . .
N1 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C13 C12 C11 118.7(2) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C12 C13 C14 118.7(2) . .
C12 C13 N3 117.0(2) . .
C14 C13 N3 124.2(2) . .
C15 C14 C13 118.7(2) . .
C15 C14 H14 120.7 . .
C13 C14 H14 120.7 . .
N1 C15 C14 123.2(2) . .
N1 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C11 N1 C15 117.2(2) . .
C11 N1 Zn1 119.98(15) . .
C15 N1 Zn1 122.57(17) . .
C1 N2 C10 124.9(2) . .
C1 N2 H2C 117.6 . .
C10 N2 H2C 117.6 . .
N3 N3 C13 113.0(3) 2_556 .
Zn1 O1 H1A 126.2 . .
Zn1 O1 H1B 112.4 . .
H1A O1 H1B 101.0 . .
Zn1 O2 H2A 130.7 . .
Zn1 O2 H2B 120.6 . .
H2A O2 H2B 101.9 . .
H6B O6 H6A 116.4 . .
H7A O7 H7B 114.8 . .
H8B O8 H8A 115.0 . .
O2 Zn1 O2 180.000(1) . 2_557
O2 Zn1 O1 90.84(8) . 2_557
O2 Zn1 O1 89.16(8) 2_557 2_557
O2 Zn1 O1 89.16(8) . .
O2 Zn1 O1 90.84(8) 2_557 .
O1 Zn1 O1 180.0 2_557 .
O2 Zn1 N1 88.86(7) . .
O2 Zn1 N1 91.14(7) 2_557 .
O1 Zn1 N1 87.73(7) 2_557 .
O1 Zn1 N1 92.27(7) . .
O2 Zn1 N1 91.14(7) . 2_557
O2 Zn1 N1 88.86(7) 2_557 2_557
O1 Zn1 N1 92.27(7) 2_557 2_557
O1 Zn1 N1 87.73(7) . 2_557
N1 Zn1 N1 180.000(1) . 2_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O5 1.247(3) .
C1 N2 1.350(3) .
C1 C2 1.446(3) .
C2 C3 1.347(3) .
C2 H2 0.9300 .
C3 C5 1.444(4) .
C3 C4 1.522(3) .
C4 O4 1.243(3) .
C4 O3 1.246(3) .
C5 C10 1.400(4) .
C5 C6 1.405(4) .
C6 C7 1.366(4) .
C6 H6 0.9300 .
C7 C8 1.388(4) .
C7 H7 0.9300 .
C8 C9 1.367(4) .
C8 H8 0.9300 .
C9 C10 1.393(4) .
C9 H9 0.9300 .
C10 N2 1.379(3) .
C11 N1 1.325(3) .
C11 C12 1.371(3) .
C11 H11 0.9300 .
C12 C13 1.369(4) .
C12 H12 0.9300 .
C13 C14 1.379(4) .
C13 N3 1.429(3) .
C14 C15 1.366(4) .
C14 H14 0.9300 .
C15 N1 1.336(3) .
C15 H15 0.9300 .
N1 Zn1 2.136(2) .
N2 H2C 0.8600 .
N3 N3 1.236(4) 2_556
O1 Zn1 2.127(2) .
O1 H1A 0.8500 .
O1 H1B 0.8628 .
O2 Zn1 2.090(2) .
O2 H2A 0.8527 .
O2 H2B 0.8500 .
O6 H6B 0.8458 .
O6 H6A 0.8495 .
O7 H7A 0.8485 .
O7 H7B 0.8506 .
O8 H8B 0.8494 .
O8 H8A 0.8498 .
Zn1 O2 2.090(2) 2_557
Zn1 O1 2.127(2) 2_557
Zn1 N1 2.136(2) 2_557
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
O8 H8A O1 0.85 2.27 2.999(3) 144.5 2_667
O7 H7B O4 0.85 1.87 2.719(3) 172.7 1_655
O6 H6A O4 0.85 2.08 2.900(3) 161.6 1_655
O8 H8B O7 0.85 2.00 2.833(3) 167.2 1_455
O2 H2B O6 0.85 1.86 2.709(3) 173.8 2_657
O1 H1B O7 0.86 1.88 2.719(3) 162.3 2_667
O2 H2A O8 0.85 2.01 2.767(3) 146.9 2_667
N2 H2C O5 0.86 1.99 2.849(3) 178.0 2_666
O6 H6B O3 0.85 1.99 2.823(3) 167.3 .
O7 H7A O5 0.85 1.91 2.751(3) 171.2 .
O1 H1A O3 0.85 1.82 2.667(3) 170.5 .
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_4
O5 C1 C2 C3 176.5(2) .
N2 C1 C2 C3 -3.4(4) .
C1 C2 C3 C5 2.0(4) .
C1 C2 C3 C4 -177.7(2) .
C2 C3 C4 O4 123.3(3) .
C5 C3 C4 O4 -56.4(3) .
C2 C3 C4 O3 -56.6(3) .
C5 C3 C4 O3 123.7(3) .
C2 C3 C5 C10 0.2(3) .
C4 C3 C5 C10 179.9(2) .
C2 C3 C5 C6 178.3(2) .
C4 C3 C5 C6 -2.0(4) .
C10 C5 C6 C7 -0.8(4) .
C3 C5 C6 C7 -178.9(3) .
C5 C6 C7 C8 -0.1(5) .
C6 C7 C8 C9 0.3(5) .
C7 C8 C9 C10 0.3(5) .
C8 C9 C10 N2 179.4(3) .
C8 C9 C10 C5 -1.1(4) .
C6 C5 C10 N2 -179.2(2) .
C3 C5 C10 N2 -0.9(3) .
C6 C5 C10 C9 1.4(4) .
C3 C5 C10 C9 179.6(2) .
N1 C11 C12 C13 -0.3(4) .
C11 C12 C13 C14 -2.4(4) .
C11 C12 C13 N3 177.1(2) .
C12 C13 C14 C15 3.1(5) .
N3 C13 C14 C15 -176.4(3) .
C13 C14 C15 N1 -1.2(5) .
C12 C11 N1 C15 2.2(4) .
C12 C11 N1 Zn1 -171.94(19) .
C14 C15 N1 C11 -1.4(5) .
C14 C15 N1 Zn1 172.6(3) .
O5 C1 N2 C10 -177.2(2) .
C2 C1 N2 C10 2.7(4) .
C9 C10 N2 C1 178.8(2) .
C5 C10 N2 C1 -0.6(4) .
C12 C13 N3 N3 179.6(3) 2_556
C14 C13 N3 N3 -0.8(5) 2_556
C11 N1 Zn1 O2 -42.40(18) .
C15 N1 Zn1 O2 143.8(2) .
C11 N1 Zn1 O2 137.60(18) 2_557
C15 N1 Zn1 O2 -36.2(2) 2_557
C11 N1 Zn1 O1 -133.28(18) 2_557
C15 N1 Zn1 O1 52.9(2) 2_557
C11 N1 Zn1 O1 46.72(18) .
C15 N1 Zn1 O1 -127.1(2) .
C11 N1 Zn1 N1 29(100) 2_557
C15 N1 Zn1 N1 -144(100) 2_557
