#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:06:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180529 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/98/7219842.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_7219842
loop_
_publ_author_name
'Yang, Li-Zi'
'Fang, Ran'
'Dou, Wei'
'Kirillov, Alexander M.'
'Xu, Cai-ling'
'Liu, Wei-Sheng'
_publ_section_title
;
 Structural diversity in new coordination polymers modulated by semirigid
 ether-linked pyridine-phthalate building block and ancillary ligands:
 syntheses, structures, and luminescence properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3117
_journal_paper_doi               10.1039/C5CE00341E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C26 H16 Cd3 N2 O12'
_chemical_formula_weight         885.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           Teragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-08 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   28.2519(3)
_cell_length_b                   28.2519(3)
_cell_length_c                   12.3144(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      1.30
_cell_volume                     9829.0(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11068
_diffrn_reflns_theta_full        66.90
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    21.299
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.664
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0388
_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)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                3530
_reflns_number_total             4307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00341e2.cif
_cod_data_source_block           0724y7(cd)-yellow
_cod_depositor_comments
'Adding full bibliography for 7219841--7219847.cif.'
_cod_original_sg_symbol_H-M      I41/a
_cod_database_code               7219842
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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 0.138397(14) 0.548395(14) 0.08088(3) 0.01353(13) Uani 1 1 d .
Cd2 Cd 0.202231(14) 0.383763(13) -0.16146(3) 0.01287(13) Uani 1 1 d .
Cd3 Cd 0.243688(14) 0.455067(14) 0.10475(3) 0.01065(12) Uani 1 1 d .
C1 C -0.0758(2) 0.4677(2) -0.2932(5) 0.0158(13) Uani 1 1 d .
H1 H -0.1034 0.4822 -0.3173 0.019 Uiso 1 1 calc R
C2 C -0.0367(2) 0.4665(2) -0.3607(5) 0.0155(12) Uani 1 1 d .
H2 H -0.0384 0.4793 -0.4302 0.019 Uiso 1 1 calc R
C3 C 0.0048(2) 0.4464(2) -0.3247(5) 0.0166(13) Uani 1 1 d .
H3 H 0.0314 0.4453 -0.3691 0.020 Uiso 1 1 calc R
C4 C 0.0059(2) 0.4279(2) -0.2201(4) 0.0120(11) Uani 1 1 d .
C5 C -0.0345(2) 0.4285(2) -0.1574(4) 0.0129(12) Uani 1 1 d .
H5 H -0.0338 0.4150 -0.0886 0.015 Uiso 1 1 calc R
C6 C 0.0564(2) 0.3857(2) -0.0934(4) 0.0136(12) Uani 1 1 d .
C7 C 0.0306(2) 0.3443(2) -0.0792(5) 0.0212(14) Uani 1 1 d .
H7 H 0.0069 0.3359 -0.1280 0.025 Uiso 1 1 calc R
C8 C 0.0409(2) 0.3159(2) 0.0095(6) 0.0240(15) Uani 1 1 d .
H8 H 0.0234 0.2885 0.0214 0.029 Uiso 1 1 calc R
C9 C 0.0769(2) 0.3279(2) 0.0805(5) 0.0231(15) Uani 1 1 d .
H9 H 0.0841 0.3083 0.1388 0.028 Uiso 1 1 calc R
C10 C 0.1026(2) 0.3698(2) 0.0642(5) 0.0121(12) Uani 1 1 d .
C11 C 0.09173(19) 0.39939(19) -0.0235(4) 0.0096(11) Uani 1 1 d .
C12 C 0.1424(2) 0.3816(2) 0.1402(5) 0.0151(12) Uani 1 1 d .
C13 C 0.11625(18) 0.44623(19) -0.0418(4) 0.0091(11) Uani 1 1 d .
C14 C 0.2162(2) 0.8140(2) -0.0423(5) 0.0168(13) Uani 1 1 d .
H14 H 0.2309 0.8411 -0.0687 0.020 Uiso 1 1 calc R
C15 C 0.2150(2) 0.7749(2) -0.1064(5) 0.0191(13) Uani 1 1 d .
H15 H 0.2276 0.7759 -0.1761 0.023 Uiso 1 1 calc R
C16 C 0.1951(2) 0.7335(2) -0.0674(5) 0.0161(13) Uani 1 1 d .
H16 H 0.1938 0.7063 -0.1097 0.019 Uiso 1 1 calc R
C17 C 0.1768(2) 0.7342(2) 0.0382(5) 0.0148(12) Uani 1 1 d .
C18 C 0.1771(2) 0.7758(2) 0.0977(5) 0.0133(12) Uani 1 1 d .
H18 H 0.1634 0.7765 0.1663 0.016 Uiso 1 1 calc R
C19 C 0.1326(2) 0.6877(2) 0.1681(5) 0.0144(12) Uani 1 1 d .
C20 C 0.0912(2) 0.7135(2) 0.1756(5) 0.0206(14) Uani 1 1 d .
H20 H 0.0829 0.7349 0.1214 0.025 Uiso 1 1 calc R
C21 C 0.0623(2) 0.7069(2) 0.2645(6) 0.0230(14) Uani 1 1 d .
H21 H 0.0348 0.7248 0.2716 0.028 Uiso 1 1 calc R
C22 C 0.0740(2) 0.6739(2) 0.3440(5) 0.0210(14) Uani 1 1 d .
H22 H 0.0540 0.6693 0.4030 0.025 Uiso 1 1 calc R
C23 C 0.11560(19) 0.6476(2) 0.3353(5) 0.0124(12) Uani 1 1 d .
C24 C 0.14606(19) 0.65452(19) 0.2457(4) 0.0098(11) Uani 1 1 d .
C25 C 0.1260(2) 0.6113(2) 0.4208(5) 0.0144(12) Uani 1 1 d .
C26 C 0.1924(2) 0.6290(2) 0.2330(4) 0.0108(11) Uani 1 1 d .
N1 N -0.07479(17) 0.44820(17) -0.1936(4) 0.0135(10) Uani 1 1 d .
N2 N 0.19719(17) 0.81517(17) 0.0574(4) 0.0160(11) Uani 1 1 d .
O1 O 0.04970(14) 0.41358(17) -0.1852(3) 0.0208(10) Uani 1 1 d .
O2 O 0.14549(15) 0.35777(16) 0.2269(3) 0.0226(10) Uani 1 1 d .
O3 O 0.17043(16) 0.41337(18) 0.1129(4) 0.0289(11) Uani 1 1 d .
O4 O 0.14823(14) 0.44822(14) -0.1138(3) 0.0141(9) Uani 1 1 d .
O5 O 0.10142(15) 0.48053(14) 0.0128(3) 0.0174(9) Uani 1 1 d .
O6 O 0.16214(16) 0.69087(15) 0.0773(3) 0.0208(10) Uani 1 1 d .
O7 O 0.09886(16) 0.61098(16) 0.5037(3) 0.0237(10) Uani 1 1 d .
O8 O 0.15795(15) 0.58157(15) 0.4086(3) 0.0203(10) Uani 1 1 d .
O9 O 0.19413(16) 0.59266(17) 0.1756(4) 0.0250(10) Uani 1 1 d .
O10 O 0.22733(14) 0.64840(14) 0.2778(3) 0.0162(9) Uani 1 1 d .
O11 O 0.20762(14) 0.51898(14) 0.0382(3) 0.0132(8) Uani 1 1 d .
H2W H 0.2179 0.5390 0.0677 0.016 Uiso 1 1 d R
O12 O 0.24412(14) 0.43850(14) -0.0783(3) 0.0134(8) Uani 1 1 d .
H1W H 0.2703 0.4275 -0.0948 0.016 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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
O11 Cd1 O2 118.82(15) . 8_454
O11 Cd1 N1 150.37(16) . 9_565
O2 Cd1 N1 90.78(17) 8_454 9_565
O11 Cd1 O9 73.72(15) . .
O2 Cd1 O9 99.77(17) 8_454 .
N1 Cd1 O9 101.91(17) 9_565 .
O11 Cd1 O5 90.10(14) . .
O2 Cd1 O5 101.84(16) 8_454 .
N1 Cd1 O5 84.28(16) 9_565 .
O9 Cd1 O5 157.43(16) . .
O12 Cd2 O7 159.02(16) . 2_554
O12 Cd2 O10 87.93(14) . 7_554
O7 Cd2 O10 110.73(15) 2_554 7_554
O12 Cd2 N2 111.20(16) . 11
O7 Cd2 N2 81.10(17) 2_554 11
O10 Cd2 N2 84.46(16) 7_554 11
O12 Cd2 O4 72.58(14) . .
O7 Cd2 O4 86.78(15) 2_554 .
O10 Cd2 O4 155.05(13) 7_554 .
N2 Cd2 O4 116.70(15) 11 .
O12 Cd2 O8 115.13(14) . 2_554
O7 Cd2 O8 54.38(15) 2_554 2_554
O10 Cd2 O8 98.58(15) 7_554 2_554
N2 Cd2 O8 133.64(16) 11 2_554
O4 Cd2 O8 76.80(14) . 2_554
O12 Cd2 C25 139.28(16) . 2_554
O7 Cd2 C25 27.54(17) 2_554 2_554
O10 Cd2 C25 106.73(16) 7_554 2_554
N2 Cd2 C25 107.95(17) 11 2_554
O4 Cd2 C25 80.34(15) . 2_554
O8 Cd2 C25 26.85(16) 2_554 2_554
O12 Cd2 Cd3 42.21(10) . 8_454
O7 Cd2 Cd3 118.27(11) 2_554 8_454
O10 Cd2 Cd3 113.02(10) 7_554 8_454
N2 Cd2 Cd3 143.19(13) 11 8_454
O4 Cd2 Cd3 42.08(9) . 8_454
O8 Cd2 Cd3 77.74(10) 2_554 8_454
C25 Cd2 Cd3 97.93(12) 2_554 8_454
O11 Cd3 O11 105.42(13) . 2
O11 Cd3 O12 78.88(14) . .
O11 Cd3 O12 166.86(14) 2 .
O11 Cd3 O4 160.35(14) . 2
O11 Cd3 O4 88.16(14) 2 2
O12 Cd3 O4 91.08(14) . 2
O11 Cd3 O12 96.94(14) . 2
O11 Cd3 O12 76.54(13) 2 2
O12 Cd3 O12 115.65(13) . 2
O4 Cd3 O12 72.07(14) 2 2
O11 Cd3 O3 91.09(16) . .
O11 Cd3 O3 80.68(15) 2 .
O12 Cd3 O3 86.88(15) . .
O4 Cd3 O3 105.31(16) 2 .
O12 Cd3 O3 157.12(15) 2 .
O11 Cd3 Cd2 116.98(10) . 2
O11 Cd3 Cd2 102.34(10) 2 2
O12 Cd3 Cd2 86.20(10) . 2
O4 Cd3 Cd2 44.78(10) 2 2
O12 Cd3 Cd2 38.79(9) 2 2
O3 Cd3 Cd2 149.05(12) . 2
N1 C1 C2 121.4(5) . .
C3 C2 C1 119.8(6) . .
C2 C3 C4 118.3(6) . .
O1 C4 C5 125.2(5) . .
O1 C4 C3 115.0(5) . .
C5 C4 C3 119.6(5) . .
N1 C5 C4 121.5(5) . .
C11 C6 C7 122.6(5) . .
C11 C6 O1 116.6(5) . .
C7 C6 O1 120.6(5) . .
C8 C7 C6 118.4(6) . .
C9 C8 C7 120.7(6) . .
C8 C9 C10 119.8(6) . .
C11 C10 C9 120.1(5) . .
C11 C10 C12 120.8(5) . .
C9 C10 C12 119.1(5) . .
C6 C11 C10 118.3(5) . .
C6 C11 C13 119.1(5) . .
C10 C11 C13 122.6(5) . .
O3 C12 O2 124.7(6) . .
O3 C12 C10 118.0(5) . .
O2 C12 C10 117.3(5) . .
O5 C13 O4 125.5(5) . .
O5 C13 C11 116.4(5) . .
O4 C13 C11 118.1(5) . .
N2 C14 C15 122.8(6) . .
C14 C15 C16 119.7(6) . .
C15 C16 C17 117.4(5) . .
O6 C17 C18 124.8(5) . .
O6 C17 C16 114.9(5) . .
C18 C17 C16 120.1(5) . .
N2 C18 C17 120.6(5) . .
C20 C19 C24 122.7(5) . .
C20 C19 O6 121.7(5) . .
C24 C19 O6 115.4(5) . .
C21 C20 C19 118.9(6) . .
C20 C21 C22 120.6(6) . .
C23 C22 C21 120.2(6) . .
C22 C23 C24 120.0(5) . .
C22 C23 C25 118.4(5) . .
C24 C23 C25 121.5(5) . .
C19 C24 C23 117.5(5) . .
C19 C24 C26 119.3(5) . .
C23 C24 C26 123.1(5) . .
O8 C25 O7 122.0(6) . .
O8 C25 C23 121.4(5) . .
O7 C25 C23 116.5(5) . .
O8 C25 Cd2 65.9(3) . 8_455
O7 C25 Cd2 56.1(3) . 8_455
C23 C25 Cd2 172.5(4) . 8_455
O9 C26 O10 125.2(5) . .
O9 C26 C24 119.2(5) . .
O10 C26 C24 115.4(5) . .
C5 N1 C1 119.3(5) . .
C5 N1 Cd1 119.1(4) . 9_565
C1 N1 Cd1 121.5(4) . 9_565
C14 N2 C18 119.2(5) . .
C14 N2 Cd2 120.0(4) . 11_565
C18 N2 Cd2 120.7(4) . 11_565
C4 O1 C6 123.0(4) . .
C12 O2 Cd1 109.2(4) . 2
C12 O3 Cd3 157.1(4) . .
C13 O4 Cd3 129.7(4) . 8_454
C13 O4 Cd2 125.4(3) . .
Cd3 O4 Cd2 93.14(13) 8_454 .
C13 O5 Cd1 132.7(4) . .
C17 O6 C19 120.9(5) . .
C25 O7 Cd2 96.3(4) . 8_455
C25 O8 Cd2 87.3(3) . 8_455
C26 O9 Cd1 134.5(4) . .
C26 O10 Cd2 130.3(4) . 7
Cd1 O11 Cd3 128.85(18) . .
Cd1 O11 Cd3 105.57(16) . 8_454
Cd3 O11 Cd3 104.52(15) . 8_454
Cd2 O12 Cd3 126.57(18) . .
Cd2 O12 Cd3 99.00(15) . 8_454
Cd3 O12 Cd3 100.05(15) . 8_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O11 2.189(4) .
Cd1 O2 2.214(4) 8_454
Cd1 N1 2.273(5) 9_565
Cd1 O9 2.324(4) .
Cd1 O5 2.339(4) .
Cd2 O12 2.200(4) .
Cd2 O7 2.292(5) 2_554
Cd2 O10 2.312(4) 7_554
Cd2 N2 2.328(5) 11
Cd2 O4 2.447(4) .
Cd2 O8 2.507(4) 2_554
Cd2 C25 2.744(6) 2_554
Cd2 Cd3 3.4689(5) 8_454
Cd3 O11 2.230(4) .
Cd3 O11 2.288(4) 2
Cd3 O12 2.302(4) .
Cd3 O4 2.328(4) 2
Cd3 O12 2.360(4) 2
Cd3 O3 2.384(5) .
Cd3 Cd2 3.4688(5) 2
C1 N1 1.345(8) .
C1 C2 1.383(9) .
C2 C3 1.376(9) .
C3 C4 1.391(8) .
C4 O1 1.369(7) .
C4 C5 1.378(8) .
C5 N1 1.344(8) .
C6 C11 1.375(8) .
C6 C7 1.389(9) .
C6 O1 1.390(7) .
C7 C8 1.387(9) .
C8 C9 1.384(9) .
C9 C10 1.402(9) .
C10 C11 1.400(8) .
C10 C12 1.502(8) .
C11 C13 1.511(8) .
C12 O3 1.243(7) .
C12 O2 1.265(7) .
C13 O5 1.252(7) .
C13 O4 1.267(7) .
C14 N2 1.340(8) .
C14 C15 1.359(9) .
C15 C16 1.384(9) .
C16 C17 1.399(8) .
C17 O6 1.380(7) .
C17 C18 1.385(8) .
C18 N2 1.342(8) .
C19 C20 1.380(9) .
C19 C24 1.393(8) .
C19 O6 1.399(7) .
C20 C21 1.378(9) .
C21 C22 1.393(9) .
C22 C23 1.392(8) .
C23 C24 1.413(8) .
C23 C25 1.500(8) .
C24 C26 1.503(8) .
C25 O8 1.241(7) .
C25 O7 1.277(7) .
C25 Cd2 2.744(6) 8_455
C26 O9 1.247(7) .
C26 O10 1.257(7) .
N1 Cd1 2.273(5) 9_565
N2 Cd2 2.328(5) 11_565
O2 Cd1 2.214(4) 2
O4 Cd3 2.328(4) 8_454
O7 Cd2 2.292(5) 8_455
O8 Cd2 2.507(4) 8_455
O10 Cd2 2.312(4) 7
O11 Cd3 2.288(4) 8_454
O12 Cd3 2.360(4) 8_454
