#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510171.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_4510171
loop_
_publ_author_name
'Liu, Bo'
'Wei, Lei'
'Li, Nan-nan'
'Wu, Wei-Ping'
'Miao, Hui'
'Wang, Yao-Yu'
'Shi, Qi-Zhen'
_publ_section_title
;
 Solvent/Temperature and Dipyridyl Ligands Induced Diverse Coordination
 Polymers Based on 3-(2′,5′-Dicarboxylphenyl)pyridine
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1110
_journal_paper_doi               10.1021/cg401599x
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C26 H16 Cd2 N2 O9'
_chemical_formula_weight         725.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 109.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9929(11)
_cell_length_b                   8.4425(6)
_cell_length_c                   19.9004(13)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.936
_cell_measurement_theta_min      2.646
_cell_volume                     2376.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11646
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  0.7816
_exptl_absorpt_correction_T_min  0.7199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0237
_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)+(0.0246P)²+1.5385P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                3793
_reflns_number_total             4221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401599x_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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      P21/n
_cod_original_formula_sum        C26H16Cd2N2O9
_cod_database_code               4510171
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
O8 O -0.35037(16) 0.2609(3) 0.16006(11) 0.0425(6) Uani 1 1 d .
O6 O -0.29608(17) 0.6236(3) -0.14261(11) 0.0397(6) Uani 1 1 d .
O5 O -0.15338(17) 0.5185(3) -0.10904(12) 0.0435(6) Uani 1 1 d .
C26 C -0.2297(2) 0.5462(4) -0.09905(16) 0.0331(8) Uani 1 1 d .
C21 C -0.2453(2) 0.4901(4) -0.03172(15) 0.0279(7) Uani 1 1 d .
C20 C -0.1736(2) 0.4111(4) 0.02042(16) 0.0302(7) Uani 1 1 d .
H20 H -0.1177 0.3872 0.0120 0.036 Uiso 1 1 calc R
C22 C -0.3294(2) 0.5222(4) -0.02017(15) 0.0318(7) Uani 1 1 d .
H22 H -0.3778 0.5744 -0.0549 0.038 Uiso 1 1 calc R
C23 C -0.3419(2) 0.4767(4) 0.04307(16) 0.0312(7) Uani 1 1 d .
H23 H -0.3993 0.4960 0.0500 0.037 Uiso 1 1 calc R
C24 C -0.2692(2) 0.4025(4) 0.09630(15) 0.0269(7) Uani 1 1 d .
C25 C -0.2883(2) 0.3634(4) 0.16464(16) 0.0285(7) Uani 1 1 d .
O7 O -0.24328(16) 0.4327(3) 0.22123(11) 0.0377(5) Uani 1 1 d .
O4 O 0.28586(16) 0.7282(3) 0.65312(11) 0.0398(6) Uani 1 1 d .
O3 O 0.43091(15) 0.7879(3) 0.66185(12) 0.0386(6) Uani 1 1 d .
C13 C 0.3525(2) 0.7255(4) 0.62835(15) 0.0281(7) Uani 1 1 d .
C5 C 0.3351(2) 0.6509(4) 0.55718(15) 0.0260(7) Uani 1 1 d .
C4 C 0.4008(2) 0.6503(4) 0.52212(16) 0.0318(7) Uani 1 1 d .
H3A H 0.4610 0.6913 0.5441 0.038 Uiso 1 1 calc R
Cd1 Cd 0.223725(15) 0.29900(3) 0.219641(11) 0.02599(7) Uani 1 1 d .
Cd2 Cd -0.136147(16) 0.62684(3) 0.247625(11) 0.03015(8) Uani 1 1 d .
O1 O 0.28443(15) 0.5260(2) 0.30006(10) 0.0326(5) Uani 1 1 d .
C1 C 0.2641(2) 0.4505(4) 0.34784(15) 0.0258(7) Uani 1 1 d .
C8 C 0.1212(2) 0.4685(3) 0.42325(15) 0.0253(6) Uani 1 1 d .
C17 C -0.1055(2) 0.2834(4) 0.14055(16) 0.0282(7) Uani 1 1 d .
N2 N -0.02771(17) 0.4825(3) 0.32902(13) 0.0286(6) Uani 1 1 d .
C6 C 0.2459(2) 0.5873(4) 0.52370(15) 0.0267(7) Uani 1 1 d .
H6 H 0.2021 0.5873 0.5476 0.032 Uiso 1 1 calc R
N1 N 0.06182(18) 0.2578(3) 0.20173(13) 0.0315(6) Uani 1 1 d .
C2 C 0.2870(2) 0.5241(3) 0.42043(15) 0.0246(6) Uani 1 1 d .
C9 C 0.0804(2) 0.3706(4) 0.46082(17) 0.0358(8) Uani 1 1 d .
H9 H 0.1160 0.3350 0.5060 0.043 Uiso 1 1 calc R
C7 C 0.2203(2) 0.5240(3) 0.45574(14) 0.0248(6) Uani 1 1 d .
C12 C 0.0637(2) 0.5233(4) 0.35739(15) 0.0275(7) Uani 1 1 d .
H12 H 0.0895 0.5910 0.3319 0.033 Uiso 1 1 calc R
C3 C 0.3761(2) 0.5879(4) 0.45385(15) 0.0312(7) Uani 1 1 d .
H3 H 0.4200 0.5889 0.4301 0.037 Uiso 1 1 calc R
C18 C -0.0119(2) 0.3271(4) 0.15298(16) 0.0288(7) Uani 1 1 d .
H18 H 0.0002 0.4090 0.1259 0.035 Uiso 1 1 calc R
O1W O 0.37621(19) 0.1898(3) 0.28891(16) 0.0482(7) Uani 1 1 d .
C11 C -0.0646(2) 0.3825(4) 0.36532(18) 0.0351(8) Uani 1 1 d .
H11 H -0.1273 0.3508 0.3451 0.042 Uiso 1 1 calc R
C10 C -0.0127(2) 0.3258(4) 0.43123(19) 0.0417(9) Uani 1 1 d .
H10 H -0.0401 0.2581 0.4557 0.050 Uiso 1 1 calc R
C19 C -0.1839(2) 0.3670(3) 0.08528(15) 0.0263(7) Uani 1 1 d .
C16 C -0.1212(2) 0.1600(4) 0.18176(17) 0.0332(7) Uani 1 1 d .
H16 H -0.1824 0.1244 0.1745 0.040 Uiso 1 1 calc R
C15 C -0.0458(2) 0.0907(4) 0.23340(18) 0.0355(8) Uani 1 1 d .
H15 H -0.0559 0.0103 0.2620 0.043 Uiso 1 1 calc R
O2 O 0.22714(16) 0.3170(3) 0.33802(11) 0.0341(5) Uani 1 1 d .
C14 C 0.0439(2) 0.1416(4) 0.24198(18) 0.0368(8) Uani 1 1 d .
H14 H 0.0944 0.0943 0.2768 0.044 Uiso 1 1 calc R
H1B H 0.434(3) 0.234(6) 0.306(2) 0.076(15) Uiso 1 1 d .
H1A H 0.375(4) 0.151(7) 0.329(3) 0.11(2) Uiso 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
C25 O8 Cd2 124.11(19) . 2_445
C26 O6 Cd1 99.8(2) . 3_565
C26 O5 Cd1 83.54(19) . 3_565
O5 C26 O6 122.9(3) . .
O5 C26 C21 120.2(3) . .
O6 C26 C21 116.9(3) . .
O5 C26 Cd1 69.78(18) . 3_565
O6 C26 Cd1 53.39(16) . 3_565
C21 C26 Cd1 168.2(2) . 3_565
C22 C21 C20 119.5(3) . .
C22 C21 C26 120.2(3) . .
C20 C21 C26 120.2(3) . .
C21 C20 C19 121.4(3) . .
C21 C22 C23 120.1(3) . .
C22 C23 C24 120.6(3) . .
C23 C24 C19 120.2(3) . .
C23 C24 C25 116.6(3) . .
C19 C24 C25 123.2(3) . .
O7 C25 O8 123.8(3) . .
O7 C25 C24 120.0(3) . .
O8 C25 C24 116.2(3) . .
C25 O7 Cd2 133.4(2) . .
C13 O4 Cd2 94.49(18) . 4_676
C13 O3 Cd2 87.92(18) . 4_676
O4 C13 O3 120.7(3) . .
O4 C13 C5 118.1(3) . .
O3 C13 C5 121.2(3) . .
O4 C13 Cd2 57.25(16) . 4_676
O3 C13 Cd2 63.57(16) . 4_676
C5 C13 Cd2 173.3(2) . 4_676
C4 C5 C6 119.3(3) . .
C4 C5 C13 123.5(3) . .
C6 C5 C13 117.1(3) . .
C5 C4 C3 119.5(3) . .
O6 Cd1 O1 100.53(8) 3_565 2_545
O6 Cd1 O2 144.23(8) 3_565 .
O1 Cd1 O2 102.43(7) 2_545 .
O6 Cd1 N1 130.12(9) 3_565 .
O1 Cd1 N1 80.51(8) 2_545 .
O2 Cd1 N1 80.82(8) . .
O6 Cd1 O1W 85.48(10) 3_565 .
O1 Cd1 O1W 72.99(9) 2_545 .
O2 Cd1 O1W 75.57(9) . .
N1 Cd1 O1W 139.33(10) . .
O6 Cd1 O1 93.37(8) 3_565 .
O1 Cd1 O1 149.62(4) 2_545 .
O2 Cd1 O1 54.39(7) . .
N1 Cd1 O1 110.62(8) . .
O1W Cd1 O1 81.43(9) . .
O6 Cd1 O5 53.43(8) 3_565 3_565
O1 Cd1 O5 117.25(7) 2_545 3_565
O2 Cd1 O5 132.72(8) . 3_565
N1 Cd1 O5 81.44(8) . 3_565
O1W Cd1 O5 138.23(9) . 3_565
O1 Cd1 O5 92.73(7) . 3_565
O6 Cd1 C26 26.82(9) 3_565 3_565
O1 Cd1 C26 109.66(8) 2_545 3_565
O2 Cd1 C26 147.88(8) . 3_565
N1 Cd1 C26 105.46(9) . 3_565
O1W Cd1 C26 112.20(11) . 3_565
O1 Cd1 C26 94.86(8) . 3_565
O5 Cd1 C26 26.68(8) 3_565 3_565
O8 Cd2 O4 104.61(8) 2_455 4_575
O8 Cd2 O7 108.25(9) 2_455 .
O4 Cd2 O7 93.97(8) 4_575 .
O8 Cd2 N2 85.55(9) 2_455 .
O4 Cd2 N2 164.65(9) 4_575 .
O7 Cd2 N2 93.67(9) . .
O8 Cd2 O3 128.23(9) 2_455 4_575
O4 Cd2 O3 56.74(8) 4_575 4_575
O7 Cd2 O3 119.94(8) . 4_575
N2 Cd2 O3 107.94(8) . 4_575
O8 Cd2 C13 120.44(9) 2_455 4_575
O4 Cd2 C13 28.26(8) 4_575 4_575
O7 Cd2 C13 107.97(8) . 4_575
N2 Cd2 C13 136.40(9) . 4_575
O3 Cd2 C13 28.51(8) 4_575 4_575
C1 O1 Cd1 127.76(19) . 2
C1 O1 Cd1 88.12(17) . .
Cd1 O1 Cd1 132.06(9) 2 .
O2 C1 O1 123.1(3) . .
O2 C1 C2 118.3(3) . .
O1 C1 C2 118.7(3) . .
C9 C8 C12 117.4(3) . .
C9 C8 C7 120.7(3) . .
C12 C8 C7 121.7(3) . .
C18 C17 C16 116.8(3) . .
C18 C17 C19 120.5(3) . .
C16 C17 C19 122.8(3) . .
C12 N2 C11 118.7(3) . .
C12 N2 Cd2 124.1(2) . .
C11 N2 Cd2 113.7(2) . .
C7 C6 C5 121.9(3) . .
C18 N1 C14 118.0(3) . .
C18 N1 Cd1 127.3(2) . .
C14 N1 Cd1 114.5(2) . .
C3 C2 C7 119.6(3) . .
C3 C2 C1 119.8(3) . .
C7 C2 C1 120.6(3) . .
C10 C9 C8 120.0(3) . .
C6 C7 C2 118.6(3) . .
C6 C7 C8 117.4(3) . .
C2 C7 C8 124.0(3) . .
N2 C12 C8 122.7(3) . .
C4 C3 C2 121.2(3) . .
N1 C18 C17 123.7(3) . .
N2 C11 C10 121.9(3) . .
C11 C10 C9 119.2(3) . .
C24 C19 C20 118.2(3) . .
C24 C19 C17 121.5(3) . .
C20 C19 C17 120.3(3) . .
C15 C16 C17 119.9(3) . .
C14 C15 C16 119.3(3) . .
C1 O2 Cd1 94.43(18) . .
N1 C14 C15 122.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 C25 1.251(4) .
O8 Cd2 2.223(2) 2_445
O6 C26 1.264(4) .
O6 Cd1 2.248(2) 3_565
O5 C26 1.247(4) .
O5 Cd1 2.607(2) 3_565
C26 C21 1.511(4) .
C26 Cd1 2.760(3) 3_565
C21 C22 1.382(4) .
C21 C20 1.392(4) .
C20 C19 1.400(4) .
C22 C23 1.386(4) .
C23 C24 1.392(4) .
C24 C19 1.399(4) .
C24 C25 1.516(4) .
C25 O7 1.250(4) .
O7 Cd2 2.233(2) .
O4 C13 1.252(4) .
O4 Cd2 2.224(2) 4_676
O3 C13 1.259(4) .
O3 Cd2 2.362(2) 4_676
C13 C5 1.492(4) .
C13 Cd2 2.636(3) 4_676
C5 C4 1.382(4) .
C5 C6 1.390(4) .
C4 C3 1.388(4) .
Cd1 O6 2.248(2) 3_565
Cd1 O1 2.334(2) 2_545
Cd1 O2 2.344(2) .
Cd1 N1 2.360(3) .
Cd1 O1W 2.427(3) .
Cd1 O1 2.470(2) .
Cd1 O5 2.607(2) 3_565
Cd1 C26 2.760(3) 3_565
Cd2 O8 2.223(2) 2_455
Cd2 O4 2.224(2) 4_575
Cd2 N2 2.238(2) .
Cd2 O3 2.362(2) 4_575
Cd2 C13 2.636(3) 4_575
O1 C1 1.263(4) .
O1 Cd1 2.334(2) 2
C1 O2 1.243(4) .
C1 C2 1.504(4) .
C8 C9 1.386(4) .
C8 C12 1.388(4) .
C8 C7 1.486(4) .
C17 C18 1.392(4) .
C17 C16 1.393(4) .
C17 C19 1.495(4) .
N2 C12 1.343(4) .
N2 C11 1.344(4) .
C6 C7 1.385(4) .
N1 C18 1.340(4) .
N1 C14 1.349(4) .
C2 C3 1.389(4) .
C2 C7 1.399(4) .
C9 C10 1.377(5) .
C11 C10 1.371(5) .
C16 C15 1.381(4) .
C15 C14 1.368(5) .
