#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:35:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180478 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/47/7214723.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_7214723
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 H38 Cd N6 O15'
_chemical_formula_weight         835.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1093(11)
_cell_length_b                   19.192(2)
_cell_length_c                   17.7243(19)
_cell_measurement_reflns_used    6144
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.129
_cell_measurement_theta_min      2.298
_cell_volume                     3438.8(6)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13624
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0274
_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)+(0.0322P)²+1.9902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0679
_reflns_number_gt                2596
_reflns_number_total             3041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25561h.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pbcn
_cod_database_code               7214723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 1.0061(2) 0.19697(13) 0.08492(13) 0.0342(5) Uani 1 1 d .
C2 C 1.0634(3) 0.20384(15) 0.01407(14) 0.0443(6) Uani 1 1 d .
H2 H 1.0538 0.1686 -0.0215 0.053 Uiso 1 1 calc R
C3 C 1.1342(3) 0.26286(15) -0.00335(15) 0.0497(7) Uani 1 1 d .
H3 H 1.1741 0.2671 -0.0504 0.060 Uiso 1 1 calc R
C4 C 1.1462(3) 0.31559(14) 0.04857(15) 0.0462(6) Uani 1 1 d .
H4 H 1.1941 0.3555 0.0366 0.055 Uiso 1 1 calc R
C5 C 1.0871(2) 0.30943(12) 0.11872(14) 0.0356(5) Uani 1 1 d .
H5 H 1.0944 0.3458 0.1531 0.043 Uiso 1 1 calc R
C6 C 1.0172(2) 0.24981(12) 0.13881(13) 0.0289(5) Uani 1 1 d .
C7 C 0.9498(2) 0.24165(11) 0.21490(13) 0.0267(5) Uani 1 1 d .
C8 C 0.8229(2) 0.28639(11) 0.21552(14) 0.0313(5) Uani 1 1 d .
C9 C 0.9300(2) 0.16343(11) 0.23202(12) 0.0276(5) Uani 1 1 d .
H9 H 0.8631 0.1578 0.2715 0.033 Uiso 1 1 calc R
C10 C 0.9048(2) 0.11281(12) 0.17014(14) 0.0337(5) Uani 1 1 d .
C11 C 0.5606(2) 0.12722(12) 0.16272(13) 0.0364(5) Uani 1 1 d .
H11 H 0.6259 0.1280 0.1997 0.044 Uiso 1 1 calc R
C12 C 0.5602(2) 0.07306(12) 0.11265(14) 0.0386(6) Uani 1 1 d .
H12 H 0.6239 0.0382 0.1150 0.046 Uiso 1 1 calc R
C13 C 0.4625(2) 0.07178(12) 0.05869(14) 0.0362(6) Uani 1 1 d .
C14 C 0.3690(2) 0.12420(13) 0.05687(14) 0.0425(6) Uani 1 1 d .
H14 H 0.3016 0.1238 0.0212 0.051 Uiso 1 1 calc R
C15 C 0.3781(2) 0.17695(12) 0.10917(14) 0.0367(6) Uani 1 1 d .
H15 H 0.3157 0.2126 0.1078 0.044 Uiso 1 1 calc R
N3 N 0.4510(2) 0.01819(11) 0.00289(13) 0.0470(5) Uani 1 1 d .
Cd1 Cd 0.5000 0.269524(11) 0.2500 0.02796(9) Uani 1 2 d S
N1 N 0.9388(2) 0.13392(10) 0.10093(11) 0.0400(5) Uani 1 1 d .
H1 H 0.9184 0.1074 0.0636 0.048 Uiso 1 1 calc R
N2 N 0.47203(18) 0.17934(10) 0.16158(11) 0.0321(4) Uani 1 1 d .
O1 O 0.71795(16) 0.25321(9) 0.22292(12) 0.0471(4) Uani 1 1 d .
O2 O 0.83255(17) 0.35027(8) 0.20670(12) 0.0540(5) Uani 1 1 d .
O3 O 0.85695(17) 0.05485(8) 0.18304(10) 0.0460(4) Uani 1 1 d .
O4 O 0.4384(2) 0.35342(10) 0.16592(11) 0.0560(5) Uani 1 1 d .
O5 O 0.0000 0.45774(19) 0.2500 0.1076(15) Uani 1 2 d S
O6 O 0.2774(3) 0.48042(13) 0.17787(14) 0.0898(8) Uani 1 1 d .
O7 O 0.6587(2) 0.42204(10) 0.11657(11) 0.0607(5) Uani 1 1 d .
O8 O 0.3681(2) 0.47086(12) 0.01682(13) 0.0780(7) Uani 1 1 d .
H4A H 0.5017 0.3770 0.1477 0.117 Uiso 1 1 d R
H7A H 0.7155 0.4012 0.1443 0.117 Uiso 1 1 d R
H7B H 0.6566 0.4639 0.1325 0.117 Uiso 1 1 d R
H6A H 0.3005 0.5060 0.2145 0.117 Uiso 1 1 d R
H4B H 0.3754 0.3784 0.1828 0.117 Uiso 1 1 d R
H8B H 0.3689 0.5108 -0.0039 0.117 Uiso 1 1 d R
H5B H -0.0498 0.4316 0.2230 0.117 Uiso 1 1 d R
H6B H 0.1933 0.4786 0.1850 0.117 Uiso 1 1 d R
H8A H 0.3463 0.4807 0.0619 0.117 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'
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
C2 C1 C6 121.0(2) . .
C2 C1 N1 117.5(2) . .
C6 C1 N1 121.4(2) . .
C3 C2 C1 119.9(2) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.1(2) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C4 C5 C6 121.3(2) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 117.5(2) . .
C5 C6 C7 122.7(2) . .
C1 C6 C7 119.7(2) . .
C6 C7 C8 108.76(18) . .
C6 C7 C9 109.42(18) . .
C8 C7 C9 115.59(18) . .
C6 C7 C7 113.8(2) . 3_755
C8 C7 C7 121.3(2) . 3_755
C9 C7 C7 85.96(12) . 3_755
O2 C8 O1 125.9(2) . .
O2 C8 C7 118.9(2) . .
O1 C8 C7 115.12(19) . .
C10 C9 C7 120.81(19) . .
C10 C9 C9 117.36(18) . 3_755
C7 C9 C9 87.88(12) . 3_755
C10 C9 H9 109.7 . .
C7 C9 H9 109.7 . .
C9 C9 H9 109.7 3_755 .
O3 C10 N1 122.9(2) . .
O3 C10 C9 121.3(2) . .
N1 C10 C9 115.8(2) . .
N2 C11 C12 123.7(2) . .
N2 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C11 C12 C13 117.9(2) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C12 C13 C14 119.7(2) . .
C12 C13 N3 123.5(2) . .
C14 C13 N3 116.8(2) . .
C15 C14 C13 118.3(2) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
N2 C15 C14 123.0(2) . .
N2 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
N3 N3 C13 113.8(3) 5_655 .
O1 Cd1 O1 164.19(9) . 3_655
O1 Cd1 O4 88.32(7) . 3_655
O1 Cd1 O4 102.92(7) 3_655 3_655
O1 Cd1 O4 102.92(7) . .
O1 Cd1 O4 88.32(7) 3_655 .
O4 Cd1 O4 90.18(10) 3_655 .
O1 Cd1 N2 82.80(7) . .
O1 Cd1 N2 85.58(7) 3_655 .
O4 Cd1 N2 171.04(7) 3_655 .
O4 Cd1 N2 92.94(7) . .
O1 Cd1 N2 85.58(7) . 3_655
O1 Cd1 N2 82.80(7) 3_655 3_655
O4 Cd1 N2 92.94(7) 3_655 3_655
O4 Cd1 N2 171.04(7) . 3_655
N2 Cd1 N2 85.23(9) . 3_655
C10 N1 C1 124.5(2) . .
C10 N1 H1 117.8 . .
C1 N1 H1 117.8 . .
C15 N2 C11 117.5(2) . .
C15 N2 Cd1 125.23(15) . .
C11 N2 Cd1 117.27(15) . .
C8 O1 Cd1 140.98(16) . .
Cd1 O4 H4A 114.9 . .
Cd1 O4 H4B 111.8 . .
H4A O4 H4B 113.4 . .
H6A O6 H6B 100.6 . .
H7A O7 H7B 105.5 . .
H8B O8 H8A 102.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.389(3) .
C1 C6 1.398(3) .
C1 N1 1.417(3) .
C2 C3 1.375(4) .
C2 H2 0.9300 .
C3 C4 1.373(4) .
C3 H3 0.9300 .
C4 C5 1.384(3) .
C4 H4 0.9300 .
C5 C6 1.392(3) .
C5 H5 0.9300 .
C6 C7 1.519(3) .
C7 C8 1.544(3) .
C7 C9 1.544(3) .
C7 C7 1.606(4) 3_755
C8 O2 1.240(3) .
C8 O1 1.244(3) .
C9 C10 1.487(3) .
C9 C9 1.551(4) 3_755
C9 H9 0.9800 .
C10 O3 1.234(3) .
C10 N1 1.337(3) .
C11 N2 1.342(3) .
C11 C12 1.367(3) .
C11 H11 0.9300 .
C12 C13 1.375(3) .
C12 H12 0.9300 .
C13 C14 1.381(3) .
C13 N3 1.432(3) .
C14 C15 1.376(3) .
C14 H14 0.9300 .
C15 N2 1.329(3) .
C15 H15 0.9300 .
N3 N3 1.217(4) 5_655
Cd1 O1 2.2766(17) .
Cd1 O1 2.2766(17) 3_655
Cd1 O4 2.2805(18) 3_655
Cd1 O4 2.2805(18) .
Cd1 N2 2.3520(19) .
Cd1 N2 2.3520(19) 3_655
N1 H1 0.8600 .
O4 H4A 0.8474 .
O4 H4B 0.8522 .
O5 H5B 0.8576 .
O6 H6A 0.8478 .
O6 H6B 0.8594 .
O7 H7A 0.8552 .
O7 H7B 0.8518 .
O8 H8B 0.8500 .
O8 H8A 0.8499 .
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 H4A O7 0.85 1.89 2.731(3) 171.6 .
O7 H7A O2 0.86 1.89 2.746(3) 176.1 .
N1 H1 O8 0.86 2.13 2.985(3) 171.3 4
O7 H7B O3 0.85 1.97 2.812(3) 171.9 8_765
O6 H6A O3 0.85 2.12 2.961(3) 170.5 6_566
O4 H4B O6 0.85 2.20 2.939(3) 145.6 .
O6 H6B O5 0.86 2.30 3.112(3) 156.8 .
O8 H8A O6 0.85 2.17 3.004(3) 166.7 .
O8 H8B O7 0.85 2.39 3.145(3) 147.7 5_665
O5 H5B O2 0.86 1.98 2.777(3) 153.5 1_455
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 1.1(4) . .
N1 C1 C2 C3 -177.5(2) . .
C1 C2 C3 C4 -1.3(4) . .
C2 C3 C4 C5 0.1(4) . .
C3 C4 C5 C6 1.3(4) . .
C4 C5 C6 C1 -1.4(3) . .
C4 C5 C6 C7 -179.3(2) . .
C2 C1 C6 C5 0.2(3) . .
N1 C1 C6 C5 178.8(2) . .
C2 C1 C6 C7 178.1(2) . .
N1 C1 C6 C7 -3.3(3) . .
C5 C6 C7 C8 75.0(3) . .
C1 C6 C7 C8 -102.8(2) . .
C5 C6 C7 C9 -157.9(2) . .
C1 C6 C7 C9 24.3(3) . .
C5 C6 C7 C7 -63.7(2) . 3_755
C1 C6 C7 C7 118.56(17) . 3_755
C6 C7 C8 O2 -60.8(3) . .
C9 C7 C8 O2 175.7(2) . .
C7 C7 C8 O2 74.2(3) 3_755 .
C6 C7 C8 O1 117.2(2) . .
C9 C7 C8 O1 -6.3(3) . .
C7 C7 C8 O1 -107.8(2) 3_755 .
C6 C7 C9 C10 -32.8(3) . .
C8 C7 C9 C10 90.3(3) . .
C7 C7 C9 C10 -146.7(2) 3_755 .
C6 C7 C9 C9 88.1(2) . 3_755
C8 C7 C9 C9 -148.8(2) . 3_755
C7 C7 C9 C9 -25.8(2) 3_755 3_755
C7 C9 C10 O3 -161.7(2) . .
C9 C9 C10 O3 93.2(3) 3_755 .
C7 C9 C10 N1 19.2(3) . .
C9 C9 C10 N1 -85.9(2) 3_755 .
N2 C11 C12 C13 -0.7(4) . .
C11 C12 C13 C14 -0.3(4) . .
C11 C12 C13 N3 179.9(2) . .
C12 C13 C14 C15 0.9(4) . .
N3 C13 C14 C15 -179.3(2) . .
C13 C14 C15 N2 -0.6(4) . .
C12 C13 N3 N3 -14.3(5) . 5_655
C14 C13 N3 N3 165.8(3) . 5_655
O3 C10 N1 C1 -173.3(2) . .
C9 C10 N1 C1 5.8(3) . .
C2 C1 N1 C10 164.3(2) . .
C6 C1 N1 C10 -14.3(3) . .
C14 C15 N2 C11 -0.3(4) . .
C14 C15 N2 Cd1 177.48(19) . .
C12 C11 N2 C15 1.0(4) . .
C12 C11 N2 Cd1 -176.99(19) . .
O1 Cd1 N2 C15 -139.00(19) . .
O1 Cd1 N2 C15 51.74(19) 3_655 .
O4 Cd1 N2 C15 -146.6(4) 3_655 .
O4 Cd1 N2 C15 -36.34(19) . .
N2 Cd1 N2 C15 134.9(2) 3_655 .
O1 Cd1 N2 C11 38.81(17) . .
O1 Cd1 N2 C11 -130.45(18) 3_655 .
O4 Cd1 N2 C11 31.2(5) 3_655 .
O4 Cd1 N2 C11 141.46(17) . .
N2 Cd1 N2 C11 -47.33(15) 3_655 .
O2 C8 O1 Cd1 -16.5(5) . .
C7 C8 O1 Cd1 165.72(19) . .
O1 Cd1 O1 C8 -172.8(3) 3_655 .
O4 Cd1 O1 C8 -37.0(3) 3_655 .
O4 Cd1 O1 C8 52.8(3) . .
N2 Cd1 O1 C8 144.2(3) . .
N2 Cd1 O1 C8 -130.1(3) 3_655 .
