#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:42:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180445 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/14/7211401.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_7211401
loop_
_publ_author_name
'Wang, Xiuli'
'Luan, Jian'
'Lin, Hongyan'
'Xu, Chuang'
'Liu, Guocheng'
'Zhang, Juwen'
'Tian, Aixiang'
_publ_section_title
;
 The design and construction of a series of metal--organic coordination
 polymers based on two isomeric semi-rigid bis-pyridyl-bis-amide ligands
 and three aromatic polycarboxylates
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9995
_journal_paper_doi               10.1039/c3ce41498a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H24 Cd N4 O6'
_chemical_formula_weight         600.89
_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                99.284(2)
_cell_angle_beta                 99.883(2)
_cell_angle_gamma                109.078(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1198(12)
_cell_length_b                   10.1243(12)
_cell_length_c                   13.3200(16)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.60
_cell_volume                     1235.5(3)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6328
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0264
_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)+(0.0368P)²+0.1129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3863
_reflns_number_total             4304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41498a.txt
_cod_data_source_block           lj-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211401
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
Cd1 Cd 0.361499(19) 0.085275(19) 0.939389(15) 0.02236(8) Uani 1 1 d .
N1 N 0.4538(2) 0.0946(2) 0.78856(18) 0.0284(5) Uani 1 1 d .
O1 O 0.2394(2) -0.0944(2) 1.01317(17) 0.0374(5) Uani 1 1 d .
C1 C 0.4188(4) 0.1829(4) 0.7338(3) 0.0463(9) Uani 1 1 d .
H1A H 0.3538 0.2231 0.7531 0.056 Uiso 1 1 calc R
O2 O 0.40490(19) -0.15803(19) 0.95348(15) 0.0297(4) Uani 1 1 d .
N2 N -0.1316(2) 0.0119(2) 0.18372(19) 0.0309(5) Uani 1 1 d .
C2 C 0.4746(4) 0.2172(4) 0.6499(3) 0.0504(9) Uani 1 1 d .
H2A H 0.4470 0.2792 0.6140 0.060 Uiso 1 1 calc R
O3 O 0.2984(2) -0.76660(19) 1.06394(15) 0.0320(5) Uani 1 1 d .
N3 N 0.5973(2) 0.2801(3) 0.47797(18) 0.0299(5) Uani 1 1 d .
H3A H 0.5349 0.3117 0.4986 0.036 Uiso 1 1 calc R
C3 C 0.5718(3) 0.1592(3) 0.6192(2) 0.0291(6) Uani 1 1 d .
O4 O 0.3519(2) -0.6798(2) 0.92969(16) 0.0358(5) Uani 1 1 d .
N4 N 0.4036(2) 0.2963(2) 0.29265(17) 0.0258(5) Uani 1 1 d .
H4B H 0.3788 0.2505 0.2280 0.031 Uiso 1 1 calc R
C4 C 0.6057(3) 0.0668(3) 0.6746(2) 0.0327(7) Uani 1 1 d .
H4A H 0.6695 0.0241 0.6561 0.039 Uiso 1 1 calc R
O5 O 0.7262(3) 0.1396(3) 0.50539(19) 0.0538(6) Uani 1 1 d .
C5 C 0.5453(3) 0.0370(3) 0.7577(2) 0.0302(6) Uani 1 1 d .
H5A H 0.5697 -0.0262 0.7938 0.036 Uiso 1 1 calc R
O6 O 0.3301(2) 0.3249(2) 0.44352(16) 0.0397(5) Uani 1 1 d .
C6 C 0.6393(3) 0.1923(3) 0.5291(2) 0.0322(7) Uani 1 1 d .
C7 C 0.6503(3) 0.3260(3) 0.3893(2) 0.0261(6) Uani 1 1 d .
H7A H 0.6446 0.2411 0.3390 0.031 Uiso 1 1 calc R
C8 C 0.8069(3) 0.4296(3) 0.4251(2) 0.0343(7) Uani 1 1 d .
H8A H 0.8149 0.5098 0.4797 0.041 Uiso 1 1 calc R
H8B H 0.8665 0.3806 0.4545 0.041 Uiso 1 1 calc R
C9 C 0.8618(3) 0.4863(3) 0.3348(3) 0.0396(8) Uani 1 1 d .
H9A H 0.9599 0.5548 0.3607 0.048 Uiso 1 1 calc R
H9B H 0.8620 0.4075 0.2827 0.048 Uiso 1 1 calc R
C10 C 0.7670(3) 0.5582(3) 0.2850(3) 0.0383(7) Uani 1 1 d .
H10A H 0.8003 0.5901 0.2258 0.046 Uiso 1 1 calc R
H10B H 0.7733 0.6420 0.3355 0.046 Uiso 1 1 calc R
C11 C 0.6115(3) 0.4544(3) 0.2482(2) 0.0316(7) Uani 1 1 d .
H11A H 0.5521 0.5034 0.2182 0.038 Uiso 1 1 calc R
H11B H 0.6048 0.3749 0.1936 0.038 Uiso 1 1 calc R
C12 C 0.5537(3) 0.3962(3) 0.3361(2) 0.0249(6) Uani 1 1 d .
H12A H 0.5540 0.4766 0.3882 0.030 Uiso 1 1 calc R
C13 C 0.3038(3) 0.2731(3) 0.3489(2) 0.0267(6) Uani 1 1 d .
C14 C 0.1527(3) 0.1769(3) 0.2898(2) 0.0254(6) Uani 1 1 d .
C15 C 0.0386(3) 0.1898(3) 0.3295(2) 0.0398(8) Uani 1 1 d .
H15A H 0.0556 0.2539 0.3929 0.048 Uiso 1 1 calc R
C16 C -0.1003(3) 0.1069(3) 0.2743(3) 0.0416(8) Uani 1 1 d .
H16A H -0.1758 0.1176 0.3016 0.050 Uiso 1 1 calc R
C17 C -0.0210(3) -0.0043(3) 0.1479(2) 0.0308(6) Uani 1 1 d .
H17A H -0.0409 -0.0723 0.0859 0.037 Uiso 1 1 calc R
C18 C 0.1212(3) 0.0749(3) 0.1982(2) 0.0265(6) Uani 1 1 d .
H18A H 0.1949 0.0595 0.1708 0.032 Uiso 1 1 calc R
C19 C 0.3006(3) -0.1822(3) 0.9977(2) 0.0261(6) Uani 1 1 d .
C20 C 0.2502(3) -0.3181(3) 1.0356(2) 0.0239(6) Uani 1 1 d .
C21 C 0.1542(3) -0.3342(3) 1.0996(2) 0.0345(7) Uani 1 1 d .
H21A H 0.1182 -0.2623 1.1169 0.041 Uiso 1 1 calc R
C22 C 0.1118(3) -0.4564(3) 1.1378(3) 0.0405(8) Uani 1 1 d .
H22A H 0.0493 -0.4654 1.1822 0.049 Uiso 1 1 calc R
C23 C 0.1619(3) -0.5654(3) 1.1103(2) 0.0339(7) Uani 1 1 d .
H23A H 0.1323 -0.6478 1.1359 0.041 Uiso 1 1 calc R
C24 C 0.2563(3) -0.5528(3) 1.0447(2) 0.0235(6) Uani 1 1 d .
C25 C 0.3002(3) -0.4285(3) 1.0080(2) 0.0233(6) Uani 1 1 d .
H25A H 0.3637 -0.4188 0.9644 0.028 Uiso 1 1 calc R
C26 C 0.3065(3) -0.6732(3) 1.0107(2) 0.0240(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'
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
O1 Cd1 O2 100.08(7) . 2_657
O1 Cd1 N1 135.69(8) . .
O2 Cd1 N1 90.87(7) 2_657 .
O1 Cd1 O3 83.41(7) . 1_565
O2 Cd1 O3 91.05(7) 2_657 1_565
N1 Cd1 O3 139.62(7) . 1_565
O1 Cd1 N2 79.67(8) . 2_556
O2 Cd1 N2 172.44(7) 2_657 2_556
N1 Cd1 N2 84.23(8) . 2_556
O3 Cd1 N2 96.41(7) 1_565 2_556
O1 Cd1 O4 133.34(7) . 1_565
O2 Cd1 O4 99.36(7) 2_657 1_565
N1 Cd1 O4 85.69(7) . 1_565
O3 Cd1 O4 54.24(6) 1_565 1_565
N2 Cd1 O4 86.04(8) 2_556 1_565
O1 Cd1 C26 108.28(8) . 1_565
O2 Cd1 C26 97.48(7) 2_657 1_565
N1 Cd1 C26 112.66(8) . 1_565
O3 Cd1 C26 27.34(7) 1_565 1_565
N2 Cd1 C26 89.73(8) 2_556 1_565
O4 Cd1 C26 26.98(7) 1_565 1_565
C5 N1 C1 116.9(3) . .
C5 N1 Cd1 129.25(18) . .
C1 N1 Cd1 113.47(19) . .
C19 O1 Cd1 101.84(17) . .
N1 C1 C2 123.1(3) . .
C19 O2 Cd1 117.65(17) . 2_657
C16 N2 C17 117.2(2) . .
C16 N2 Cd1 124.60(19) . 2_556
C17 N2 Cd1 116.31(19) . 2_556
C1 C2 C3 119.8(3) . .
C26 O3 Cd1 93.16(16) . 1_545
C6 N3 C7 124.2(2) . .
C4 C3 C2 116.9(3) . .
C4 C3 C6 119.8(3) . .
C2 C3 C6 123.3(3) . .
C26 O4 Cd1 90.36(16) . 1_545
C13 N4 C12 123.2(2) . .
C3 C4 C5 120.1(3) . .
N1 C5 C4 123.2(3) . .
O5 C6 N3 123.2(3) . .
O5 C6 C3 121.1(3) . .
N3 C6 C3 115.7(2) . .
N3 C7 C8 110.8(2) . .
N3 C7 C12 108.9(2) . .
C8 C7 C12 111.0(2) . .
C9 C8 C7 111.8(2) . .
C10 C9 C8 110.2(2) . .
C9 C10 C11 110.4(2) . .
C12 C11 C10 112.5(2) . .
N4 C12 C11 108.4(2) . .
N4 C12 C7 112.8(2) . .
C11 C12 C7 110.4(2) . .
O6 C13 N4 123.6(2) . .
O6 C13 C14 120.2(2) . .
N4 C13 C14 116.2(2) . .
C18 C14 C15 117.7(2) . .
C18 C14 C13 123.6(2) . .
C15 C14 C13 118.7(2) . .
C16 C15 C14 119.4(3) . .
N2 C16 C15 123.1(3) . .
N2 C17 C18 123.3(3) . .
C14 C18 C17 119.1(3) . .
O1 C19 O2 121.9(2) . .
O1 C19 C20 118.2(3) . .
O2 C19 C20 119.9(2) . .
C21 C20 C25 119.2(2) . .
C21 C20 C19 120.2(2) . .
C25 C20 C19 120.6(2) . .
C22 C21 C20 120.4(3) . .
C21 C22 C23 120.1(3) . .
C22 C23 C24 120.5(3) . .
C25 C24 C23 118.9(2) . .
C25 C24 C26 120.1(2) . .
C23 C24 C26 120.9(2) . .
C24 C25 C20 120.8(2) . .
O4 C26 O3 121.8(2) . .
O4 C26 C24 119.2(2) . .
O3 C26 C24 119.0(2) . .
O4 C26 Cd1 62.66(14) . 1_545
O3 C26 Cd1 59.50(14) . 1_545
C24 C26 Cd1 172.64(17) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.308(2) .
Cd1 O2 2.3519(18) 2_657
Cd1 N1 2.359(2) .
Cd1 O3 2.3655(19) 1_565
Cd1 N2 2.396(2) 2_556
Cd1 O4 2.4351(19) 1_565
Cd1 C26 2.741(3) 1_565
N1 C5 1.332(4) .
N1 C1 1.336(4) .
O1 C19 1.249(3) .
C1 C2 1.379(4) .
O2 C19 1.270(3) .
O2 Cd1 2.3520(18) 2_657
N2 C16 1.333(4) .
N2 C17 1.336(4) .
N2 Cd1 2.396(2) 2_556
C2 C3 1.385(4) .
O3 C26 1.261(3) .
O3 Cd1 2.3656(19) 1_545
N3 C6 1.333(4) .
N3 C7 1.459(3) .
C3 C4 1.372(4) .
C3 C6 1.510(4) .
O4 C26 1.244(3) .
O4 Cd1 2.4351(19) 1_545
N4 C13 1.341(3) .
N4 C12 1.473(3) .
C4 C5 1.382(4) .
O5 C6 1.226(3) .
O6 C13 1.231(3) .
C7 C8 1.527(4) .
C7 C12 1.531(4) .
C8 C9 1.526(4) .
C9 C10 1.511(4) .
C10 C11 1.520(4) .
C11 C12 1.514(4) .
C13 C14 1.507(4) .
C14 C18 1.379(4) .
C14 C15 1.384(4) .
C15 C16 1.377(4) .
C17 C18 1.380(4) .
C19 C20 1.504(4) .
C20 C21 1.386(4) .
C20 C25 1.394(4) .
C21 C22 1.380(4) .
C22 C23 1.381(4) .
C23 C24 1.392(4) .
C24 C25 1.388(4) .
C24 C26 1.501(4) .
C26 Cd1 2.741(3) 1_545
