#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222138.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_7222138
loop_
_publ_author_name
'Duan, Jingui'
'Zou, Changchang'
'Li, Qianqian'
'Jin, Wanqin'
_publ_section_title
;
 New luminescent porous coordination polymers with an acylamide-decorated
 linker for anion recognition and reversible I2accommodation
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8226
_journal_paper_doi               10.1039/C5CE01725D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C16 H10 N O8 Tb'
_chemical_formula_weight         503.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-12 deposited with the CCDC.
2015-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   14.4927(11)
_cell_length_b                   44.273(2)
_cell_length_c                   50.103(2)
_cell_measurement_temperature    291(2)
_cell_volume                     32148(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            38120
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_correction_T_min  0.6174
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlike
_exptl_crystal_F_000             7744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    multi-scan
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0439P)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         0.0961
_reflns_number_gt                4786
_reflns_number_total             7714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01725d2.cif
_cod_data_source_block           2100624a
_cod_depositor_comments
'Adding full bibliography for 7222137--7222139.cif.'
_cod_original_sg_symbol_Hall     -F2uv2vw
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               7222138
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
C1 C 0.4167(3) 0.60655(11) 0.91544(8) 0.0440(11) Uani 1 1 d .
C2 C 0.33005(15) 0.58954(6) 0.92059(5) 0.0380(10) Uani 1 1 d G
C3 C 0.25505(18) 0.59416(6) 0.90379(5) 0.0383(10) Uani 1 1 d G
H3 H 0.2593 0.6079 0.8898 0.046 Uiso 1 1 calc R
C4 C 0.17364(15) 0.57821(6) 0.90787(5) 0.0363(9) Uani 1 1 d G
C5 C 0.16724(14) 0.55765(6) 0.92875(5) 0.0425(11) Uani 1 1 d G
H5 H 0.1128 0.5470 0.9315 0.051 Uiso 1 1 calc R
C6 C 0.24224(18) 0.55303(6) 0.94555(5) 0.0408(10) Uani 1 1 d G
C7 C 0.32365(15) 0.56897(6) 0.94147(5) 0.0396(10) Uani 1 1 d G
H7 H 0.3738 0.5659 0.9527 0.048 Uiso 1 1 calc R
C8 C 0.0968(3) 0.58330(10) 0.88934(8) 0.0403(10) Uani 1 1 d .
C9 C 0.1713(3) 0.51793(10) 0.97692(9) 0.0425(10) Uani 1 1 d .
C10 C 0.19079(19) 0.49695(6) 1.00035(5) 0.0418(10) Uani 1 1 d G
C11 C 0.12375(16) 0.49318(7) 1.01991(6) 0.0495(12) Uani 1 1 d G
H11 H 0.0682 0.5036 1.0187 0.059 Uiso 1 1 calc R
C12 C 0.13979(17) 0.47385(7) 1.04128(5) 0.0424(10) Uani 1 1 d G
H12 H 0.0949 0.4713 1.0544 0.051 Uiso 1 1 calc R
C13 C 0.22286(19) 0.45830(6) 1.04309(5) 0.0424(10) Uani 1 1 d G
C14 C 0.28990(16) 0.46206(7) 1.02353(5) 0.0493(12) Uani 1 1 d G
H14 H 0.3455 0.4517 1.0247 0.059 Uiso 1 1 calc R
C15 C 0.27386(17) 0.48139(7) 1.00216(5) 0.0479(11) Uani 1 1 d G
H15 H 0.3187 0.4839 0.9891 0.057 Uiso 1 1 calc R
C16 C 0.2390(3) 0.43716(10) 1.06608(9) 0.0463(12) Uani 1 1 d .
N1 N 0.2436(3) 0.53197(8) 0.96745(7) 0.0427(9) Uani 1 1 d .
H1A H 0.2984 0.5282 0.9752 0.051 Uiso 1 1 d R
O1 O 0.4850(2) 0.60119(7) 0.93052(6) 0.0478(8) Uani 1 1 d .
O2 O 0.4285(2) 0.62707(6) 0.89966(6) 0.0407(7) Uani 1 1 d .
O3 O 0.1325(2) 0.58595(7) 0.86751(6) 0.0502(8) Uani 1 1 d .
O4 O 0.0140(2) 0.58463(7) 0.89463(6) 0.0519(8) Uani 1 1 d .
O5 O 0.0927(2) 0.52094(6) 0.96991(6) 0.0430(7) Uani 1 1 d .
O6 O 0.2066(2) 0.44253(7) 1.08804(6) 0.0472(8) Uani 1 1 d .
O7 O 0.2866(2) 0.41636(7) 1.05758(7) 0.0548(9) Uani 1 1 d .
O1W O 0.6250 0.6250 0.96808(8) 0.0420(10) Uani 1 2 d S
H1W3 H 0.5729 0.6363 0.9745 0.050 Uiso 0.50 1 d PR
H1W6 H 0.6771 0.6137 0.9745 0.050 Uiso 0.50 1 d PR
O2W O 0.3750 0.72526(9) 0.8750 0.0458(11) Uani 1 2 d S
H2W3 H 0.3235 0.7325 0.8648 0.055 Uiso 0.50 1 d PR
H2W6 H 0.4265 0.7325 0.8852 0.055 Uiso 0.50 1 d PR
Tb1 Tb 0.6250 0.6250 0.919810(5) 0.03149(8) Uani 1 2 d S
Tb2 Tb 0.3750 0.671290(6) 0.8750 0.03151(9) Uani 1 2 d S
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'
Tb Tb -0.1723 4.1537 '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
O2 C1 O1 114.7(4) . .
O2 C1 C2 127.6(4) . .
O1 C1 C2 117.5(3) . .
C3 C2 C7 120.0 . .
C3 C2 C1 118.7(2) . .
C7 C2 C1 121.3(2) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C8 121.7(2) . .
C3 C4 C8 118.3(2) . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C7 120.0 . .
C5 C6 N1 124.5(2) . .
C7 C6 N1 115.4(2) . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
O3 C8 O4 127.2(4) . .
O3 C8 C4 105.1(4) . .
O4 C8 C4 127.7(4) . .
O5 C9 N1 127.0(4) . .
O5 C9 C10 118.0(4) . .
N1 C9 C10 114.9(4) . .
C11 C10 C15 120.0 . .
C11 C10 C9 119.1(2) . .
C15 C10 C9 120.8(2) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 C16 119.6(2) . .
C14 C13 C16 120.4(2) . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O6 C16 O7 132.5(4) . .
O6 C16 C13 120.7(4) . .
O7 C16 C13 106.8(4) . .
C9 N1 C6 125.0(4) . .
C9 N1 H1A 117.5 . .
C6 N1 H1A 117.5 . .
C1 O1 Tb1 117.0(3) . .
C1 O2 Tb2 152.0(3) . .
C8 O3 Tb1 135.0(3) . 3_556
C8 O4 Tb2 140.4(3) . 14_455
C16 O6 Tb2 144.4(3) . 30_557
C16 O7 Tb1 132.8(3) . 17_667
Tb1 O1W H1W3 109.5 . .
Tb1 O1W H1W6 109.5 . .
H1W3 O1W H1W6 141.1 . .
Tb2 O2W H2W3 109.5 . .
Tb2 O2W H2W6 109.5 . .
H2W3 O2W H2W6 141.0 . .
O1 Tb1 O1 153.59(14) 14 .
O1 Tb1 O1W 76.79(7) 14 .
O1 Tb1 O1W 76.79(7) . .
O1 Tb1 O7 90.61(11) 14 18_667
O1 Tb1 O7 77.45(12) . 18_667
O1W Tb1 O7 63.12(7) . 18_667
O1 Tb1 O7 77.45(12) 14 17_667
O1 Tb1 O7 90.61(11) . 17_667
O1W Tb1 O7 63.12(7) . 17_667
O7 Tb1 O7 126.25(15) 18_667 17_667
O1 Tb1 O3 80.00(12) 14 16_556
O1 Tb1 O3 120.59(11) . 16_556
O1W Tb1 O3 137.19(7) . 16_556
O7 Tb1 O3 81.82(11) 18_667 16_556
O7 Tb1 O3 143.66(10) 17_667 16_556
O1 Tb1 O3 120.59(11) 14 3_556
O1 Tb1 O3 80.00(12) . 3_556
O1W Tb1 O3 137.19(7) . 3_556
O7 Tb1 O3 143.66(10) 18_667 3_556
O7 Tb1 O3 81.82(11) 17_667 3_556
O3 Tb1 O3 85.63(15) 16_556 3_556
O4 Tb2 O4 166.67(17) 16_556 14_455
O4 Tb2 O2W 96.67(9) 16_556 .
O4 Tb2 O2W 96.67(9) 14_455 .
O4 Tb2 O6 98.62(11) 16_556 28_565
O4 Tb2 O6 86.65(12) 14_455 28_565
O2W Tb2 O6 66.83(7) . 28_565
O4 Tb2 O6 86.65(12) 16_556 18_667
O4 Tb2 O6 98.61(11) 14_455 18_667
O2W Tb2 O6 66.83(7) . 18_667
O6 Tb2 O6 133.66(15) 28_565 18_667
O4 Tb2 O2 81.03(11) 16_556 .
O4 Tb2 O2 88.27(11) 14_455 .
O2W Tb2 O2 143.32(7) . .
O6 Tb2 O2 149.85(10) 28_565 .
O6 Tb2 O2 76.49(10) 18_667 .
O4 Tb2 O2 88.27(11) 16_556 3_556
O4 Tb2 O2 81.03(11) 14_455 3_556
O2W Tb2 O2 143.32(7) . 3_556
O6 Tb2 O2 76.49(10) 28_565 3_556
O6 Tb2 O2 149.85(10) 18_667 3_556
O2 Tb2 O2 73.37(13) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.216(5) .
C1 O1 1.268(5) .
C1 C2 1.486(4) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 C8 1.468(5) .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 C7 1.3900 .
C6 N1 1.440(3) .
C7 H7 0.9300 .
C8 O3 1.216(5) .
C8 O4 1.229(5) .
C9 O5 1.199(5) .
C9 N1 1.307(5) .
C9 C10 1.523(4) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 C16 1.503(4) .
C14 C15 1.3900 .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 O6 1.220(5) .
C16 O7 1.226(5) .
N1 H1A 0.9000 .
O1 Tb1 2.349(3) .
O2 Tb2 2.441(3) .
O3 Tb1 2.549(3) 3_556
O4 Tb2 2.258(3) 14_455
O6 Tb2 2.390(3) 30_557
O7 Tb1 2.506(3) 17_667
O1W Tb1 2.418(4) .
O1W H1W3 0.9598 .
O1W H1W6 0.9598 .
O2W Tb2 2.389(4) .
O2W H2W3 0.9601 .
O2W H2W6 0.9601 .
Tb1 O1 2.349(3) 14
Tb1 O7 2.506(3) 18_667
Tb1 O7 2.506(3) 17_667
Tb1 O3 2.549(3) 16_556
Tb1 O3 2.549(3) 3_556
Tb2 O4 2.258(3) 16_556
Tb2 O4 2.258(3) 14_455
Tb2 O6 2.390(3) 28_565
Tb2 O6 2.390(3) 18_667
Tb2 O2 2.441(3) 3_556
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_4
O2 C1 C2 C3 8.7(6) .
O1 C1 C2 C3 -177.7(3) .
O2 C1 C2 C7 -172.3(4) .
O1 C1 C2 C7 1.2(6) .
C7 C2 C3 C4 0.0 .
C1 C2 C3 C4 179.0(3) .
C2 C3 C4 C5 0.0 .
C2 C3 C4 C8 -178.7(3) .
C3 C4 C5 C6 0.0 .
C8 C4 C5 C6 178.7(3) .
C4 C5 C6 C7 0.0 .
C4 C5 C6 N1 -178.9(3) .
C5 C6 C7 C2 0.0 .
N1 C6 C7 C2 179.0(3) .
C3 C2 C7 C6 0.0 .
C1 C2 C7 C6 -179.0(3) .
C5 C4 C8 O3 -140.3(3) .
C3 C4 C8 O3 38.4(4) .
C5 C4 C8 O4 39.7(6) .
C3 C4 C8 O4 -141.5(4) .
O5 C9 C10 C11 -29.3(5) .
N1 C9 C10 C11 147.5(3) .
O5 C9 C10 C15 149.9(3) .
N1 C9 C10 C15 -33.3(5) .
C15 C10 C11 C12 0.0 .
C9 C10 C11 C12 179.2(3) .
C10 C11 C12 C13 0.0 .
C11 C12 C13 C14 0.0 .
C11 C12 C13 C16 -179.2(4) .
C12 C13 C14 C15 0.0 .
C16 C13 C14 C15 179.2(4) .
C13 C14 C15 C10 0.0 .
C11 C10 C15 C14 0.0 .
C9 C10 C15 C14 -179.2(3) .
C12 C13 C16 O6 -33.6(6) .
C14 C13 C16 O6 147.2(4) .
C12 C13 C16 O7 146.4(3) .
C14 C13 C16 O7 -32.8(5) .
O5 C9 N1 C6 -3.1(7) .
C10 C9 N1 C6 -179.6(3) .
C5 C6 N1 C9 -10.9(5) .
C7 C6 N1 C9 170.1(3) .
O2 C1 O1 Tb1 -10.9(6) .
C2 C1 O1 Tb1 174.7(3) .
O1 C1 O2 Tb2 -141.0(5) .
C2 C1 O2 Tb2 32.7(10) .
O4 C8 O3 Tb1 52.4(7) 3_556
C4 C8 O3 Tb1 -127.6(3) 3_556
O3 C8 O4 Tb2 23.0(8) 14_455
C4 C8 O4 Tb2 -157.0(3) 14_455
O7 C16 O6 Tb2 -46.1(10) 30_557
C13 C16 O6 Tb2 133.9(4) 30_557
O6 C16 O7 Tb1 -12.9(9) 17_667
C13 C16 O7 Tb1 167.2(3) 17_667
C1 O1 Tb1 O1 143.8(4) 14
C1 O1 Tb1 O1W 143.8(4) .
C1 O1 Tb1 O7 78.9(4) 18_667
C1 O1 Tb1 O7 -154.0(4) 17_667
C1 O1 Tb1 O3 6.4(4) 16_556
C1 O1 Tb1 O3 -72.4(3) 3_556
C1 O2 Tb2 O4 -173.0(6) 16_556
C1 O2 Tb2 O4 -0.9(6) 14_455
C1 O2 Tb2 O2W 97.9(6) .
C1 O2 Tb2 O6 -81.2(7) 28_565
C1 O2 Tb2 O6 98.4(6) 18_667
C1 O2 Tb2 O2 -82.1(6) 3_556
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 -0.003 -0.001 -0.001 21575 2225 ' '
