#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510175.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_4510175
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            'C36 H22 Cd2 N4 O11'
_chemical_formula_weight         911.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.0520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6363(13)
_cell_length_b                   11.7664(9)
_cell_length_c                   11.7332(9)
_cell_measurement_reflns_used    3140
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.463
_cell_volume                     2284.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5701
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_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)+(0.0383P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                3623
_reflns_number_total             3817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401599x_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      C2
_cod_database_code               4510175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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
N3 N 0.0000 1.5864(5) 0.5000 0.0420(14) Uani 1 2 d S
O4 O 0.43615(19) 0.6263(3) 0.0932(3) 0.0448(8) Uani 1 1 d .
O3 O 0.4184(2) 0.4585(3) 0.1657(3) 0.0494(8) Uani 1 1 d .
C8 C 0.4049(3) 0.5632(4) 0.1604(4) 0.0352(10) Uani 1 1 d .
Cd2 Cd 0.0000 0.97825(3) 0.0000 0.02936(14) Uani 1 2 d S
C17 C 0.0000 1.3504(6) 0.5000 0.0429(16) Uani 1 2 d S
Cd1 Cd 0.0000 0.78608(3) 0.5000 0.02885(13) Uani 1 2 d S
N1 N 0.1164(2) 0.9785(3) 0.1294(3) 0.0349(8) Uani 1 1 d .
C13 C 0.1522(3) 0.8821(4) 0.1684(4) 0.0393(11) Uani 1 1 d .
H13 H 0.1299 0.8134 0.1417 0.047 Uiso 1 1 calc R
C11 C 0.2122(3) 1.0827(4) 0.2492(5) 0.0557(14) Uani 1 1 d .
H11 H 0.2305 1.1527 0.2783 0.067 Uiso 1 1 calc R
C9 C 0.2203(3) 0.8794(4) 0.2462(4) 0.0361(10) Uani 1 1 d .
C12 C 0.1478(3) 1.0758(4) 0.1685(4) 0.0402(11) Uani 1 1 d .
H12 H 0.1245 1.1430 0.1391 0.048 Uiso 1 1 calc R
C10 C 0.2502(3) 0.9828(5) 0.2873(4) 0.0535(13) Uani 1 1 d .
H10 H 0.2957 0.9853 0.3405 0.064 Uiso 1 1 calc R
C5 C 0.3486(3) 0.6156(4) 0.2400(4) 0.0368(10) Uani 1 1 d .
C7 C 0.2588(3) 0.7694(4) 0.2825(4) 0.0358(10) Uani 1 1 d .
C6 C 0.3139(3) 0.7206(4) 0.2135(4) 0.0405(11) Uani 1 1 d .
H6 H 0.3271 0.7595 0.1491 0.049 Uiso 1 1 calc R
N2 N 0.0000 0.9842(9) 0.5000 0.0323(14) Uani 1 2 d S
O1W O 0.0763(2) 0.7781(3) 0.6815(3) 0.0478(8) Uani 1 1 d .
C15 C 0.0397(3) 1.1607(4) 0.4195(4) 0.0410(11) Uani 1 1 d .
H15 H 0.0670 1.1971 0.3647 0.049 Uiso 1 1 calc R
C14 C 0.0364(3) 1.0426(3) 0.4256(4) 0.0378(11) Uani 1 1 d .
H14 H 0.0622 1.0018 0.3722 0.045 Uiso 1 1 calc R
O2W O 0.0000 0.7795(10) 0.0000 0.0642(19) Uani 1 2 d S
C2 C 0.2409(3) 0.7124(4) 0.3797(4) 0.0403(11) Uani 1 1 d .
C3 C 0.2776(3) 0.6083(4) 0.4070(4) 0.0476(13) Uani 1 1 d .
H3 H 0.2679 0.5717 0.4745 0.057 Uiso 1 1 calc R
C1 C 0.1813(3) 0.7562(4) 0.4565(4) 0.0465(13) Uani 1 1 d .
C4 C 0.3285(3) 0.5582(4) 0.3346(4) 0.0424(11) Uani 1 1 d .
H4 H 0.3489 0.4857 0.3505 0.051 Uiso 1 1 calc R
C16 C 0.0000 1.2229(5) 0.5000 0.0362(15) Uani 1 2 d S
C18 C 0.0098(4) 1.4122(5) 0.5994(6) 0.0763(19) Uani 1 1 d .
H18 H 0.0146 1.3753 0.6699 0.092 Uiso 1 1 calc R
O2 O 0.11326(18) 0.7849(3) 0.4102(3) 0.0475(8) Uani 1 1 d .
O1 O 0.2026(3) 0.7576(5) 0.5612(3) 0.0929(17) Uani 1 1 d .
C19 C 0.0124(6) 1.5263(6) 0.5948(6) 0.099(3) Uani 1 1 d .
H19 H 0.0238 1.5655 0.6635 0.119 Uiso 1 1 calc 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
C19 N3 C19 115.0(8) 2_556 .
C19 N3 Cd1 122.5(4) 2_556 1_565
C19 N3 Cd1 122.5(4) . 1_565
C8 O4 Cd2 95.3(3) . 3_545
C8 O3 Cd2 88.8(3) . 3_545
O4 C8 O3 122.5(4) . .
O4 C8 C5 118.4(4) . .
O3 C8 C5 119.1(4) . .
O2W Cd2 N1 90.07(9) . .
O2W Cd2 N1 90.07(9) . 2
N1 Cd2 N1 179.87(18) . 2
O2W Cd2 O4 137.38(8) . 3_455
N1 Cd2 O4 94.64(12) . 3_455
N1 Cd2 O4 85.26(12) 2 3_455
O2W Cd2 O4 137.38(8) . 4
N1 Cd2 O4 85.26(12) . 4
N1 Cd2 O4 94.64(12) 2 4
O4 Cd2 O4 85.25(15) 3_455 4
O2W Cd2 O3 84.67(8) . 4
N1 Cd2 O3 91.40(12) . 4
N1 Cd2 O3 88.61(12) 2 4
O4 Cd2 O3 137.35(11) 3_455 4
O4 Cd2 O3 53.22(11) 4 4
O2W Cd2 O3 84.67(8) . 3_455
N1 Cd2 O3 88.61(12) . 3_455
N1 Cd2 O3 91.40(12) 2 3_455
O4 Cd2 O3 53.22(11) 3_455 3_455
O4 Cd2 O3 137.35(11) 4 3_455
O3 Cd2 O3 169.33(15) 4 3_455
C18 C17 C18 115.9(7) 2_556 .
C18 C17 C16 122.0(3) 2_556 .
C18 C17 C16 122.0(3) . .
O2 Cd1 O2 179.3(2) 2_556 .
O2 Cd1 N2 90.36(10) 2_556 .
O2 Cd1 N2 90.37(10) . .
O2 Cd1 O1W 91.40(12) 2_556 2_556
O2 Cd1 O1W 88.57(12) . 2_556
N2 Cd1 O1W 92.27(8) . 2_556
O2 Cd1 O1W 88.57(12) 2_556 .
O2 Cd1 O1W 91.40(12) . .
N2 Cd1 O1W 92.27(8) . .
O1W Cd1 O1W 175.46(17) 2_556 .
O2 Cd1 N3 89.64(10) 2_556 1_545
O2 Cd1 N3 89.63(10) . 1_545
N2 Cd1 N3 180.000(2) . 1_545
O1W Cd1 N3 87.73(8) 2_556 1_545
O1W Cd1 N3 87.73(8) . 1_545
C12 N1 C13 118.1(4) . .
C12 N1 Cd2 119.9(3) . .
C13 N1 Cd2 122.0(3) . .
N1 C13 C9 123.4(4) . .
N1 C13 H13 118.3 . .
C9 C13 H13 118.3 . .
C12 C11 C10 118.3(4) . .
C12 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C13 C9 C10 116.8(4) . .
C13 C9 C7 120.7(4) . .
C10 C9 C7 122.5(4) . .
N1 C12 C11 123.3(4) . .
N1 C12 H12 118.4 . .
C11 C12 H12 118.4 . .
C11 C10 C9 119.9(4) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C4 C5 C6 119.3(4) . .
C4 C5 C8 121.1(4) . .
C6 C5 C8 119.6(4) . .
C2 C7 C6 119.1(4) . .
C2 C7 C9 122.4(4) . .
C6 C7 C9 118.5(4) . .
C7 C6 C5 121.1(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C14 N2 C14 116.6(8) . 2_556
C14 N2 Cd1 121.7(4) . .
C14 N2 Cd1 121.7(4) 2_556 .
C14 C15 C16 117.3(4) . .
C14 C15 H15 121.4 . .
C16 C15 H15 121.4 . .
N2 C14 C15 125.6(5) . .
N2 C14 H14 117.2 . .
C15 C14 H14 117.2 . .
C7 C2 C3 119.4(4) . .
C7 C2 C1 122.9(4) . .
C3 C2 C1 117.7(4) . .
C4 C3 C2 120.8(4) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
O2 C1 O1 125.2(4) . .
O2 C1 C2 117.2(4) . .
O1 C1 C2 117.5(4) . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C15 C16 C15 117.6(5) 2_556 .
C15 C16 C17 121.2(3) 2_556 .
C15 C16 C17 121.2(3) . .
C19 C18 C17 119.8(7) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C1 O2 Cd1 124.2(3) . .
N3 C19 C18 124.6(7) . .
N3 C19 H19 117.7 . .
C18 C19 H19 117.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N3 C19 1.316(7) 2_556
N3 C19 1.316(7) .
N3 Cd1 2.349(5) 1_565
O4 C8 1.236(5) .
O4 Cd2 2.367(3) 3_545
O3 C8 1.252(5) .
O3 Cd2 2.497(3) 3_545
C8 C5 1.522(5) .
Cd2 O2W 2.339(12) .
Cd2 N1 2.331(3) .
Cd2 N1 2.331(3) 2
Cd2 O4 2.367(3) 3_455
Cd2 O4 2.367(3) 4
Cd2 O3 2.497(3) 4
Cd2 O3 2.497(3) 3_455
C17 C18 1.369(7) 2_556
C17 C18 1.369(7) .
C17 C16 1.501(8) .
Cd1 O2 2.254(3) 2_556
Cd1 O2 2.254(3) .
Cd1 N2 2.332(10) .
Cd1 O1W 2.363(3) 2_556
Cd1 O1W 2.363(3) .
Cd1 N3 2.349(5) 1_545
N1 C12 1.321(6) .
N1 C13 1.339(6) .
C13 C9 1.378(6) .
C13 H13 0.9300 .
C11 C12 1.356(7) .
C11 C10 1.386(7) .
C11 H11 0.9300 .
C9 C10 1.382(7) .
C9 C7 1.486(6) .
C12 H12 0.9300 .
C10 H10 0.9300 .
C5 C4 1.371(6) .
C5 C6 1.386(6) .
C7 C2 1.382(6) .
C7 C6 1.407(6) .
C6 H6 0.9300 .
N2 C14 1.308(7) .
N2 C14 1.308(7) 2_556
C15 C14 1.392(6) .
C15 C16 1.413(5) .
C15 H15 0.9300 .
C14 H14 0.9300 .
C2 C3 1.391(6) .
C2 C1 1.500(6) .
C3 C4 1.392(6) .
C3 H3 0.9300 .
C1 O2 1.250(6) .
C1 O1 1.242(6) .
C4 H4 0.9300 .
C16 C15 1.413(5) 2_556
C18 C19 1.345(9) .
C18 H18 0.9300 .
C19 H19 0.9300 .
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
Cd2 O4 C8 O3 4.8(5) 3_545 .
Cd2 O4 C8 C5 -175.6(3) 3_545 .
Cd2 O3 C8 O4 -4.6(5) 3_545 .
Cd2 O3 C8 C5 175.9(4) 3_545 .
O2W Cd2 N1 C12 -177.9(3) . .
N1 Cd2 N1 C12 2(19) 2 .
O4 Cd2 N1 C12 -40.4(3) 3_455 .
O4 Cd2 N1 C12 44.5(3) 4 .
O3 Cd2 N1 C12 97.4(3) 4 .
O3 Cd2 N1 C12 -93.3(3) 3_455 .
O2W Cd2 N1 C13 0.3(3) . .
N1 Cd2 N1 C13 -179(19) 2 .
O4 Cd2 N1 C13 137.9(3) 3_455 .
O4 Cd2 N1 C13 -137.3(3) 4 .
O3 Cd2 N1 C13 -84.4(3) 4 .
O3 Cd2 N1 C13 85.0(3) 3_455 .
C12 N1 C13 C9 -0.7(7) . .
Cd2 N1 C13 C9 -179.0(3) . .
N1 C13 C9 C10 2.3(7) . .
N1 C13 C9 C7 -177.5(4) . .
C13 N1 C12 C11 -2.7(7) . .
Cd2 N1 C12 C11 175.7(4) . .
C10 C11 C12 N1 4.2(8) . .
C12 C11 C10 C9 -2.4(8) . .
C13 C9 C10 C11 -0.6(7) . .
C7 C9 C10 C11 179.2(5) . .
O4 C8 C5 C4 -163.3(4) . .
O3 C8 C5 C4 16.2(7) . .
O4 C8 C5 C6 19.9(6) . .
O3 C8 C5 C6 -160.5(5) . .
C13 C9 C7 C2 -94.0(6) . .
C10 C9 C7 C2 86.2(6) . .
C13 C9 C7 C6 84.3(6) . .
C10 C9 C7 C6 -95.5(6) . .
C2 C7 C6 C5 1.5(7) . .
C9 C7 C6 C5 -176.8(4) . .
C4 C5 C6 C7 0.4(7) . .
C8 C5 C6 C7 177.3(4) . .
O2 Cd1 N2 C14 -156.5(3) 2_556 .
O2 Cd1 N2 C14 23.5(3) . .
O1W Cd1 N2 C14 -65.1(3) 2_556 .
O1W Cd1 N2 C14 114.9(3) . .
N3 Cd1 N2 C14 51(100) 1_545 .
O2 Cd1 N2 C14 23.5(3) 2_556 2_556
O2 Cd1 N2 C14 -156.5(3) . 2_556
O1W Cd1 N2 C14 114.9(3) 2_556 2_556
O1W Cd1 N2 C14 -65.1(3) . 2_556
N3 Cd1 N2 C14 -129(100) 1_545 2_556
C14 N2 C14 C15 0.3(4) 2_556 .
Cd1 N2 C14 C15 -179.8(4) . .
C16 C15 C14 N2 -0.5(7) . .
C6 C7 C2 C3 0.0(7) . .
C9 C7 C2 C3 178.2(4) . .
C6 C7 C2 C1 -178.2(5) . .
C9 C7 C2 C1 0.0(8) . .
C7 C2 C3 C4 -3.5(8) . .
C1 C2 C3 C4 174.8(5) . .
C7 C2 C1 O2 50.6(7) . .
C3 C2 C1 O2 -127.6(5) . .
C7 C2 C1 O1 -131.6(6) . .
C3 C2 C1 O1 50.2(7) . .
C6 C5 C4 C3 -3.9(7) . .
C8 C5 C4 C3 179.3(5) . .
C2 C3 C4 C5 5.5(8) . .
C14 C15 C16 C15 0.2(3) . 2_556
C14 C15 C16 C17 -179.8(3) . .
C18 C17 C16 C15 -139.0(4) 2_556 2_556
C18 C17 C16 C15 41.0(4) . 2_556
C18 C17 C16 C15 41.0(4) 2_556 .
C18 C17 C16 C15 -139.0(4) . .
C18 C17 C18 C19 -2.5(6) 2_556 .
C16 C17 C18 C19 177.5(6) . .
O1 C1 O2 Cd1 -23.0(8) . .
C2 C1 O2 Cd1 154.6(3) . .
O2 Cd1 O2 C1 -71.2(4) 2_556 .
N2 Cd1 O2 C1 108.8(4) . .
O1W Cd1 O2 C1 -158.9(4) 2_556 .
O1W Cd1 O2 C1 16.5(4) . .
N3 Cd1 O2 C1 -71.2(4) 1_545 .
C19 N3 C19 C18 -2.8(7) 2_556 .
Cd1 N3 C19 C18 177.2(7) 1_565 .
C17 C18 C19 N3 5.5(13) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.320 -0.061 0.000 718 198 ' '
