#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028346.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_7028346
loop_
_publ_author_name
'Hou, Yin-Ling'
'Cheng, Rui-Rui'
'Xiong, Gang'
'Cui, Jian-Zhong'
'Zhao, Bin'
_publ_section_title
;
 Structures, luminescent and magnetic properties of a series of
 (3,6)-connected lanthanide-organic frameworks.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1814
_journal_page_last               1820
_journal_paper_doi               10.1039/c3dt52305e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C30 H23 O17 S2 Tb'
_chemical_formula_weight         878.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.930(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3952(15)
_cell_length_b                   14.0348(11)
_cell_length_c                   9.8470(6)
_cell_measurement_reflns_used    3627
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      29.1277
_cell_measurement_theta_min      2.5282
_cell_volume                     3221.3(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      124(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12160
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.7777
_exptl_absorpt_correction_T_min  0.5959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.914
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    Constrained
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5681
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0466
_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)+(0.0367P)²+18.7921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                4318
_reflns_number_total             5681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52305e.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2067(3) 0.4560(5) 0.3336(7) 0.0210(14) Uani 1 1 d U
C2 C 0.1882(3) 0.5571(5) 0.3264(7) 0.0254(14) Uani 1 1 d U
C3 C 0.2168(3) 0.6203(6) 0.2500(8) 0.0310(15) Uani 1 1 d U
H3 H 0.252(3) 0.614(6) 0.228(7) 0.037 Uiso 1 1 d .
C4 C 0.1953(3) 0.7120(6) 0.2254(9) 0.0340(15) Uani 1 1 d U
C5 C 0.1447(3) 0.7372(6) 0.2780(8) 0.0316(15) Uani 1 1 d U
C6 C 0.1155(3) 0.6746(6) 0.3558(8) 0.0345(15) Uani 1 1 d U
H6 H 0.0812 0.6925 0.3897 0.041 Uiso 1 1 calc R
C7 C 0.1386(3) 0.5838(6) 0.3826(8) 0.0330(15) Uani 1 1 d U
H7 H 0.1206 0.5416 0.4381 0.040 Uiso 1 1 calc R
C8 C 0.2621(4) 0.7417(7) 0.0603(10) 0.048(2) Uani 1 1 d U
H8A H 0.2696 0.7878 -0.0079 0.071 Uiso 1 1 calc R
H8B H 0.2506 0.6826 0.0171 0.071 Uiso 1 1 calc R
H8C H 0.2962 0.7319 0.1202 0.071 Uiso 1 1 calc R
C9 C 0.0390(3) 0.8837(5) 0.3809(7) 0.0218(13) Uani 1 1 d U
C10 C 0.0285(3) 0.8710(5) 0.5135(7) 0.0218(13) Uani 1 1 d U
H10 H 0.0583 0.8756 0.5822 0.026 Uiso 1 1 calc R
C11 C -0.0267(3) 0.8513(5) 0.5454(7) 0.0211(13) Uani 1 1 d U
H11 H -0.0343 0.8433 0.6359 0.025 Uiso 1 1 calc R
C12 C -0.0712(3) 0.8435(5) 0.4412(7) 0.0173(13) Uani 1 1 d U
C14 C -0.0590(3) 0.8593(6) 0.3080(7) 0.0250(14) Uani 1 1 d U
H14 H -0.0886 0.8565 0.2388 0.030 Uiso 1 1 calc R
C16 C -0.0043(3) 0.8789(6) 0.2755(7) 0.0238(14) Uani 1 1 d U
H16 H 0.0035 0.8887 0.1855 0.029 Uiso 1 1 calc R
C17 C -0.1307(3) 0.8174(5) 0.4735(7) 0.0174(13) Uani 1 1 d U
C18 C 0.3186(3) 0.2919(5) 0.5948(6) 0.0136(13) Uani 1 1 d U
C19 C 0.3795(3) 0.3203(5) 0.5780(6) 0.0155(12) Uani 1 1 d U
C20 C 0.4199(3) 0.3177(5) 0.6884(7) 0.0188(13) Uani 1 1 d U
H20 H 0.4093 0.2985 0.7732 0.023 Uiso 1 1 calc R
C21 C 0.4766(3) 0.3437(5) 0.6734(7) 0.0201(13) Uani 1 1 d U
H21 H 0.5043 0.3414 0.7469 0.024 Uiso 1 1 calc R
C22 C 0.4902(3) 0.3727(5) 0.5471(7) 0.0229(13) Uani 1 1 d U
C23 C 0.4504(3) 0.3772(5) 0.4349(6) 0.0194(13) Uani 1 1 d U
C24 C 0.3941(3) 0.3517(5) 0.4494(7) 0.0185(13) Uani 1 1 d U
H24 H 0.3665 0.3550 0.3758 0.022 Uiso 1 1 calc R
C25 C 0.4290(3) 0.4378(6) 0.2099(7) 0.0283(16) Uani 1 1 d U
H25A H 0.4481 0.4607 0.1338 0.043 Uiso 1 1 calc R
H25B H 0.4058 0.4878 0.2428 0.043 Uiso 1 1 calc R
H25C H 0.4051 0.3846 0.1818 0.043 Uiso 1 1 calc R
C26 C 0.6250(3) 0.3974(5) 0.3644(7) 0.0221(14) Uani 1 1 d U
C27 C 0.6718(3) 0.4543(5) 0.4001(7) 0.0216(14) Uani 1 1 d U
H27 H 0.6851 0.4621 0.4912 0.026 Uiso 1 1 calc R
C28 C 0.6988(3) 0.5003(5) 0.2980(7) 0.0202(13) Uani 1 1 d U
H28 H 0.7308 0.5383 0.3205 0.024 Uiso 1 1 calc R
C29 C 0.6780(3) 0.4895(5) 0.1627(7) 0.0183(13) Uani 1 1 d U
C30 C 0.6312(3) 0.4304(5) 0.1281(7) 0.0209(13) Uani 1 1 d U
H30 H 0.6184 0.4213 0.0370 0.025 Uiso 1 1 calc R
C31 C 0.6041(3) 0.3858(5) 0.2282(7) 0.0239(14) Uani 1 1 d U
H31 H 0.5719 0.3481 0.2058 0.029 Uiso 1 1 calc R
C32 C 0.7092(3) 0.5402(5) 0.0572(7) 0.0165(13) Uani 1 1 d U
O1 O 0.18344(19) 0.1230(3) 0.1740(4) 0.0196(11) Uani 1 1 d .
H1A H 0.1548 0.0968 0.2110 0.029 Uiso 1 1 d R
H1B H 0.1712 0.1429 0.0931 0.029 Uiso 1 1 d R
O2 O 0.17886(18) 0.3971(3) 0.4003(4) 0.0161(10) Uani 1 1 d .
O3 O 0.24874(19) 0.4277(3) 0.2712(4) 0.0186(11) Uani 1 1 d .
O4 O 0.2168(3) 0.7758(5) 0.1376(7) 0.060(2) Uani 1 1 d .
O5 O 0.1202(2) 0.8252(4) 0.2329(5) 0.0356(14) Uani 1 1 d .
O6 O 0.1497(2) 0.9032(4) 0.4486(5) 0.0374(14) Uani 1 1 d U
O7 O 0.1052(2) 0.9903(4) 0.2479(6) 0.0409(15) Uani 1 1 d .
O8 O -0.16857(19) 0.8145(4) 0.3755(5) 0.0223(11) Uani 1 1 d .
O9 O -0.13920(19) 0.7994(4) 0.5943(4) 0.0196(11) Uani 1 1 d .
O10 O 0.28253(18) 0.2972(3) 0.4929(4) 0.0162(10) Uani 1 1 d .
O11 O 0.30643(19) 0.2644(3) 0.7097(4) 0.0188(11) Uani 1 1 d .
O12 O 0.4706(2) 0.4087(4) 0.3160(5) 0.0300(13) Uani 1 1 d .
O14 O 0.54648(19) 0.4069(4) 0.5321(5) 0.0271(12) Uani 1 1 d .
O15 O 0.5674(2) 0.2492(4) 0.4412(5) 0.0271(12) Uani 1 1 d .
O16 O 0.6347(2) 0.3290(4) 0.6107(5) 0.0333(14) Uani 1 1 d .
O17 O 0.6970(2) 0.5074(4) -0.0664(5) 0.0235(12) Uani 1 1 d .
H17 H 0.7188 0.5312 -0.1178 0.035 Uiso 1 1 calc R
O18 O 0.74273(19) 0.6051(3) 0.0833(4) 0.0194(11) Uani 1 1 d .
S1 S 0.10844(8) 0.90829(14) 0.3348(2) 0.0275(5) Uani 1 1 d .
S2 S 0.59377(8) 0.33354(14) 0.49467(19) 0.0246(4) Uani 1 1 d .
Tb1 Tb 0.221825(12) 0.25448(2) 0.31095(3) 0.01107(11) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O3 C1 O2 120.0(6) . .
O3 C1 C2 120.9(6) . .
O2 C1 C2 119.1(6) . .
O3 C1 Tb1 63.0(4) . .
O2 C1 Tb1 57.9(3) . .
C2 C1 Tb1 168.3(5) . .
C3 C2 C7 120.7(7) . .
C3 C2 C1 119.3(6) . .
C7 C2 C1 119.5(7) . .
C2 C3 C4 120.4(7) . .
O4 C4 C5 116.4(7) . .
O4 C4 C3 124.5(7) . .
C5 C4 C3 118.6(7) . .
C4 C5 C6 121.8(7) . .
C4 C5 O5 116.3(7) . .
C6 C5 O5 121.4(7) . .
C5 C6 C7 118.8(7) . .
C2 C7 C6 119.7(7) . .
C10 C9 C16 122.0(6) . .
C10 C9 S1 121.4(6) . .
C16 C9 S1 116.6(5) . .
C9 C10 C11 119.6(7) . .
C10 C11 C12 119.9(6) . .
C14 C12 C11 118.8(6) . .
C14 C12 C17 120.7(6) . .
C11 C12 C17 120.5(6) . .
C16 C14 C12 121.7(7) . .
C14 C16 C9 118.0(6) . .
O9 C17 O8 124.5(6) . .
O9 C17 C12 118.5(6) . .
O8 C17 C12 116.9(6) . .
O11 C18 O10 123.4(6) . .
O11 C18 C19 118.2(6) . .
O10 C18 C19 118.4(6) . .
C20 C19 C24 120.9(6) . .
C20 C19 C18 119.9(6) . .
C24 C19 C18 119.1(6) . .
C19 C20 C21 120.2(6) . .
C22 C21 C20 118.1(6) . .
C21 C22 C23 123.0(6) . .
C21 C22 O14 119.0(6) . .
C23 C22 O14 117.9(6) . .
O12 C23 C22 116.0(6) . .
O12 C23 C24 124.9(6) . .
C22 C23 C24 119.1(6) . .
C23 C24 C19 118.7(6) . .
C27 C26 C31 121.2(6) . .
C27 C26 S2 118.5(5) . .
C31 C26 S2 120.2(5) . .
C26 C27 C28 119.0(6) . .
C29 C28 C27 120.0(7) . .
C28 C29 C30 120.3(6) . .
C28 C29 C32 117.5(6) . .
C30 C29 C32 122.2(6) . .
C31 C30 C29 120.0(6) . .
C30 C31 C26 119.4(7) . .
O18 C32 O17 123.1(6) . .
O18 C32 C29 123.6(6) . .
O17 C32 C29 113.4(6) . .
C1 O2 Tb1 95.8(4) . .
C1 O3 Tb1 90.8(4) . .
C4 O4 C8 116.3(7) . .
C5 O5 S1 122.2(5) . .
C17 O8 Tb1 158.4(5) . 2
C17 O9 Tb1 130.5(4) . 3_566
C18 O10 Tb1 161.2(4) . .
C18 O11 Tb1 134.2(4) . 4_566
C23 O12 C25 116.9(5) . .
C22 O14 S2 118.6(5) . .
C32 O18 Tb1 156.8(4) . 2_655
O6 S1 O7 120.7(4) . .
O6 S1 O5 108.8(3) . .
O7 S1 O5 102.6(3) . .
O6 S1 C9 111.6(3) . .
O7 S1 C9 108.0(3) . .
O5 S1 C9 103.5(3) . .
O15 S2 O16 120.0(3) . .
O15 S2 O14 109.9(3) . .
O16 S2 O14 106.2(3) . .
O15 S2 C26 110.3(3) . .
O16 S2 C26 108.1(3) . .
O14 S2 C26 100.4(3) . .
O10 Tb1 O8 142.83(18) . 2_545
O10 Tb1 O11 82.52(15) . 4_565
O8 Tb1 O11 97.10(15) 2_545 4_565
O10 Tb1 O9 104.64(15) . 3_566
O8 Tb1 O9 91.56(16) 2_545 3_566
O11 Tb1 O9 154.55(17) 4_565 3_566
O10 Tb1 O1 145.17(16) . .
O8 Tb1 O1 71.48(17) 2_545 .
O11 Tb1 O1 87.85(15) 4_565 .
O9 Tb1 O1 72.26(15) 3_566 .
O10 Tb1 O2 75.37(15) . .
O8 Tb1 O2 76.98(16) 2_545 .
O11 Tb1 O2 130.25(16) 4_565 .
O9 Tb1 O2 75.01(16) 3_566 .
O1 Tb1 O2 133.20(15) . .
O10 Tb1 O18 74.04(16) . 2_645
O8 Tb1 O18 142.70(17) 2_545 2_645
O11 Tb1 O18 79.27(15) 4_565 2_645
O9 Tb1 O18 79.37(16) 3_566 2_645
O1 Tb1 O18 71.30(16) . 2_645
O2 Tb1 O18 133.10(14) . 2_645
O10 Tb1 O3 73.93(15) . .
O8 Tb1 O3 69.57(16) 2_545 .
O11 Tb1 O3 79.10(15) 4_565 .
O9 Tb1 O3 126.30(15) 3_566 .
O1 Tb1 O3 136.76(15) . .
O2 Tb1 O3 52.24(14) . .
O18 Tb1 O3 143.22(15) 2_645 .
O10 Tb1 C1 75.55(18) . .
O8 Tb1 C1 68.69(19) 2_545 .
O11 Tb1 C1 105.27(18) 4_565 .
O9 Tb1 C1 100.17(18) 3_566 .
O1 Tb1 C1 139.21(18) . .
O2 Tb1 C1 26.23(16) . .
O18 Tb1 C1 148.34(18) 2_645 .
O3 Tb1 C1 26.27(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O3 1.267(8) .
C1 O2 1.271(8) .
C1 C2 1.483(10) .
C1 Tb1 2.862(7) .
C2 C3 1.373(10) .
C2 C7 1.380(10) .
C3 C4 1.396(11) .
C4 O4 1.370(10) .
C4 C5 1.379(10) .
C5 C6 1.383(10) .
C5 O5 1.417(9) .
C6 C7 1.401(11) .
C8 O4 1.438(10) .
C9 C10 1.360(9) .
C9 C16 1.389(10) .
C9 S1 1.758(7) .
C10 C11 1.384(9) .
C11 C12 1.401(9) .
C12 C14 1.384(9) .
C12 C17 1.501(9) .
C14 C16 1.373(9) .
C17 O9 1.249(7) .
C17 O8 1.253(8) .
C18 O11 1.251(7) .
C18 O10 1.256(7) .
C18 C19 1.501(8) .
C19 C20 1.379(9) .
C19 C24 1.411(9) .
C20 C21 1.396(9) .
C21 C22 1.372(9) .
C22 C23 1.384(9) .
C22 O14 1.420(8) .
C23 O12 1.373(8) .
C23 C24 1.385(9) .
C25 O12 1.425(8) .
C26 C27 1.376(10) .
C26 C31 1.398(9) .
C26 S2 1.773(7) .
C27 C28 1.392(9) .
C28 C29 1.387(9) .
C29 C30 1.392(9) .
C29 C32 1.500(9) .
C30 C31 1.370(9) .
C32 O18 1.214(8) .
C32 O17 1.309(8) .
O1 Tb1 2.413(4) .
O2 Tb1 2.438(4) .
O3 Tb1 2.549(5) .
O5 S1 1.577(6) .
O6 S1 1.417(6) .
O7 S1 1.432(6) .
O8 Tb1 2.289(5) 2
O9 Tb1 2.343(4) 3_566
O10 Tb1 2.270(4) .
O11 Tb1 2.307(4) 4_566
O14 S2 1.578(5) .
O15 S2 1.416(5) .
O16 S2 1.428(5) .
O18 Tb1 2.453(5) 2_655
Tb1 O8 2.289(5) 2_545
Tb1 O11 2.307(4) 4_565
Tb1 O9 2.343(4) 3_566
Tb1 O18 2.453(5) 2_645
