#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214726.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_7214726
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 Cd N4 O8'
_chemical_formula_weight         680.93
_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                106.032(2)
_cell_angle_beta                 104.659(2)
_cell_angle_gamma                107.781(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5836(18)
_cell_length_b                   9.657(2)
_cell_length_c                   9.767(2)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.932
_cell_measurement_theta_min      2.398
_cell_volume                     688.8(2)
_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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3627
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.8755
_exptl_absorpt_correction_T_min  0.8615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0303
_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)+(0.0387P)²+0.3848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                2462
_reflns_number_total             2505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           4
_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               7214726
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 0.5965(4) 0.8835(4) 0.7906(3) 0.0345(6) Uani 1 1 d .
C2 C 0.4539(3) 0.9016(3) 0.6776(3) 0.0312(6) Uani 1 1 d .
C3 C 0.3911(4) 1.0097(3) 0.7265(3) 0.0336(6) Uani 1 1 d .
H3 H 0.4430 1.0789 0.8287 0.040 Uiso 1 1 calc R
C4 C 0.2458(4) 1.0213(3) 0.6252(3) 0.0316(6) Uani 1 1 d .
C5 C 0.2463(3) 0.8133(3) 0.4174(3) 0.0305(6) Uani 1 1 d .
C6 C 0.1735(4) 0.7181(4) 0.2617(3) 0.0379(6) Uani 1 1 d .
H6 H 0.0835 0.7294 0.1955 0.045 Uiso 1 1 calc R
C7 C 0.2350(4) 0.6080(4) 0.2070(4) 0.0444(7) Uani 1 1 d .
H7 H 0.1865 0.5444 0.1032 0.053 Uiso 1 1 calc R
C8 C 0.3704(4) 0.5899(4) 0.3056(4) 0.0465(8) Uani 1 1 d .
H8 H 0.4118 0.5149 0.2674 0.056 Uiso 1 1 calc R
C9 C 0.4415(4) 0.6830(4) 0.4583(4) 0.0408(7) Uani 1 1 d .
H9 H 0.5306 0.6698 0.5236 0.049 Uiso 1 1 calc R
C10 C 0.3826(3) 0.7978(3) 0.5181(3) 0.0307(6) Uani 1 1 d .
C11 C 1.0906(4) 1.2309(3) 1.3418(3) 0.0356(6) Uani 1 1 d .
H11 H 1.1603 1.1764 1.3623 0.043 Uiso 1 1 calc R
C12 C 1.1001(4) 1.3516(4) 1.4626(3) 0.0374(6) Uani 1 1 d .
H12 H 1.1756 1.3776 1.5614 0.045 Uiso 1 1 calc R
C13 C 0.9968(4) 1.4345(3) 1.4365(3) 0.0302(6) Uani 1 1 d .
C14 C 0.8865(4) 1.3873(4) 1.2866(3) 0.0394(7) Uani 1 1 d .
H14 H 0.8130 1.4379 1.2633 0.047 Uiso 1 1 calc R
C15 C 0.8853(4) 1.2652(4) 1.1712(3) 0.0404(7) Uani 1 1 d .
H15 H 0.8103 1.2358 1.0713 0.049 Uiso 1 1 calc R
N1 N 0.1835(3) 0.9228(3) 0.4757(3) 0.0324(5) Uani 1 1 d .
H1 H 0.0984 0.9293 0.4125 0.039 Uiso 1 1 calc R
N2 N 0.9870(3) 1.1879(3) 1.1971(3) 0.0328(5) Uani 1 1 d .
O1 O 0.7480(3) 0.9864(3) 0.8365(2) 0.0400(5) Uani 1 1 d .
O2 O 0.5514(3) 0.7672(3) 0.8240(3) 0.0699(8) Uani 1 1 d .
O3 O 0.1753(3) 1.1125(3) 0.6675(2) 0.0395(5) Uani 1 1 d .
O4 O 0.8289(3) 0.7873(2) 1.0447(2) 0.0383(5) Uani 1 1 d .
H4A H 0.7269 0.7599 0.9744 0.057 Uiso 1 1 d R
H4B H 0.8236 0.8220 1.1335 0.057 Uiso 1 1 d R
Cd1 Cd 1.0000 1.0000 1.0000 0.02850(11) Uani 1 2 d S
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'
Cd Cd -0.8075 1.2024 '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
O2 C1 O1 127.0(3) . .
O2 C1 C2 116.9(3) . .
O1 C1 C2 116.0(3) . .
C3 C2 C10 120.6(2) . .
C3 C2 C1 120.2(2) . .
C10 C2 C1 119.2(2) . .
C2 C3 C4 121.8(3) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
O3 C4 N1 120.1(2) . .
O3 C4 C3 124.0(3) . .
N1 C4 C3 115.8(2) . .
N1 C5 C6 120.6(2) . .
N1 C5 C10 118.7(2) . .
C6 C5 C10 120.7(3) . .
C7 C6 C5 119.6(3) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 120.7(3) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 119.7(3) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 121.1(3) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C5 118.2(3) . .
C9 C10 C2 123.9(2) . .
C5 C10 C2 117.9(2) . .
N2 C11 C12 123.6(3) . .
N2 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C13 119.8(3) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 116.5(2) . .
C14 C13 C13 122.0(3) . 2_788
C12 C13 C13 121.5(3) . 2_788
C15 C14 C13 120.2(3) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
N2 C15 C14 122.8(3) . .
N2 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
C4 N1 C5 125.1(2) . .
C4 N1 H1 117.5 . .
C5 N1 H1 117.5 . .
C11 N2 C15 117.1(2) . .
C11 N2 Cd1 120.87(18) . .
C15 N2 Cd1 121.89(19) . .
C1 O1 Cd1 127.41(19) . .
Cd1 O4 H4A 99.7 . .
Cd1 O4 H4B 109.0 . .
H4A O4 H4B 109.3 . .
O1 Cd1 O1 180.000(1) . 2_777
O1 Cd1 N2 90.00(8) . 2_777
O1 Cd1 N2 90.00(8) 2_777 2_777
O1 Cd1 N2 90.00(8) . .
O1 Cd1 N2 90.00(8) 2_777 .
N2 Cd1 N2 180.000(1) 2_777 .
O1 Cd1 O4 90.94(7) . 2_777
O1 Cd1 O4 89.06(7) 2_777 2_777
N2 Cd1 O4 94.00(8) 2_777 2_777
N2 Cd1 O4 86.00(8) . 2_777
O1 Cd1 O4 89.06(7) . .
O1 Cd1 O4 90.94(7) 2_777 .
N2 Cd1 O4 86.00(8) 2_777 .
N2 Cd1 O4 94.00(8) . .
O4 Cd1 O4 180.0 2_777 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.232(4) .
C1 O1 1.245(4) .
C1 C2 1.517(3) .
C2 C3 1.345(4) .
C2 C10 1.444(4) .
C3 C4 1.439(4) .
C3 H3 0.9300 .
C4 O3 1.250(3) .
C4 N1 1.360(4) .
C5 N1 1.380(4) .
C5 C6 1.394(4) .
C5 C10 1.401(4) .
C6 C7 1.366(4) .
C6 H6 0.9300 .
C7 C8 1.400(5) .
C7 H7 0.9300 .
C8 C9 1.367(4) .
C8 H8 0.9300 .
C9 C10 1.400(4) .
C9 H9 0.9300 .
C11 N2 1.332(4) .
C11 C12 1.375(4) .
C11 H11 0.9300 .
C12 C13 1.388(4) .
C12 H12 0.9300 .
C13 C14 1.384(4) .
C13 C13 1.482(5) 2_788
C14 C15 1.383(4) .
C14 H14 0.9300 .
C15 N2 1.332(4) .
C15 H15 0.9300 .
N1 H1 0.8600 .
N2 Cd1 2.305(2) .
O1 Cd1 2.2820(19) .
O4 Cd1 2.354(2) .
O4 H4A 0.8732 .
O4 H4B 0.8575 .
Cd1 O1 2.2820(19) 2_777
Cd1 N2 2.305(2) 2_777
Cd1 O4 2.354(2) 2_777
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 2.722(3) 174.6 2_677
N1 H1 O3 0.86 2.15 2.911(3) 147.8 2_576
O4 H4A O1 0.87 2.85 3.252(3) 109.6 .
O4 H4A O2 0.87 1.85 2.692(3) 160.5 .
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_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C3 105.7(4) . .
O1 C1 C2 C3 -76.1(4) . .
O2 C1 C2 C10 -72.2(4) . .
O1 C1 C2 C10 106.0(3) . .
C10 C2 C3 C4 3.3(4) . .
C1 C2 C3 C4 -174.7(3) . .
C2 C3 C4 O3 174.9(3) . .
C2 C3 C4 N1 -3.8(4) . .
N1 C5 C6 C7 -178.6(3) . .
C10 C5 C6 C7 0.3(5) . .
C5 C6 C7 C8 0.0(5) . .
C6 C7 C8 C9 0.2(5) . .
C7 C8 C9 C10 -0.7(5) . .
C8 C9 C10 C5 1.0(5) . .
C8 C9 C10 C2 -179.0(3) . .
N1 C5 C10 C9 178.1(3) . .
C6 C5 C10 C9 -0.8(4) . .
N1 C5 C10 C2 -1.9(4) . .
C6 C5 C10 C2 179.2(3) . .
C3 C2 C10 C9 179.7(3) . .
C1 C2 C10 C9 -2.4(4) . .
C3 C2 C10 C5 -0.3(4) . .
C1 C2 C10 C5 177.6(3) . .
N2 C11 C12 C13 0.6(5) . .
C11 C12 C13 C14 0.8(4) . .
C11 C12 C13 C13 -179.9(3) . 2_788
C12 C13 C14 C15 -1.1(5) . .
C13 C13 C14 C15 179.6(3) 2_788 .
C13 C14 C15 N2 0.2(5) . .
O3 C4 N1 C5 -177.3(3) . .
C3 C4 N1 C5 1.5(4) . .
C6 C5 N1 C4 -179.8(3) . .
C10 C5 N1 C4 1.3(4) . .
C12 C11 N2 C15 -1.6(5) . .
C12 C11 N2 Cd1 174.1(2) . .
C14 C15 N2 C11 1.2(5) . .
C14 C15 N2 Cd1 -174.5(2) . .
O2 C1 O1 Cd1 -0.2(5) . .
C2 C1 O1 Cd1 -178.12(17) . .
C1 O1 Cd1 O1 35(100) . 2_777
C1 O1 Cd1 N2 78.3(2) . 2_777
C1 O1 Cd1 N2 -101.7(2) . .
C1 O1 Cd1 O4 172.3(2) . 2_777
C1 O1 Cd1 O4 -7.7(2) . .
C11 N2 Cd1 O1 168.5(2) . .
C15 N2 Cd1 O1 -16.0(2) . .
C11 N2 Cd1 O1 -11.5(2) . 2_777
C15 N2 Cd1 O1 164.0(2) . 2_777
C11 N2 Cd1 N2 -41(100) . 2_777
C15 N2 Cd1 N2 134(100) . 2_777
C11 N2 Cd1 O4 -100.6(2) . 2_777
C15 N2 Cd1 O4 74.9(2) . 2_777
C11 N2 Cd1 O4 79.4(2) . .
C15 N2 Cd1 O4 -105.1(2) . .
