#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:46:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179989 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/83/7028347.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_7028347
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 Dy O17 S2'
_chemical_formula_weight         882.10
_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                 94.703(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.3391(5)
_cell_length_b                   14.0385(4)
_cell_length_c                   9.8581(3)
_cell_measurement_reflns_used    4048
_cell_measurement_temperature    124(2)
_cell_measurement_theta_max      29.0482
_cell_measurement_theta_min      2.8961
_cell_volume                     3219.09(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12334
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.532
_exptl_absorpt_correction_T_max  0.7343
_exptl_absorpt_correction_T_min  0.5375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.986
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    Constrained
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         5676
_refine_ls_number_restraints     540
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0485
_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)+(0.0368P)²+13.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4199
_reflns_number_total             5676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52305e.txt
_cod_data_source_block           5
_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_cell_volume        3219.09(14)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7028347
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 0.3688(3) 0.1824(4) 0.9713(8) 0.0159(13) Uani 1 1 d U
C2 C 0.4287(3) 0.1562(5) 0.9409(8) 0.0171(13) Uani 1 1 d U
C3 C 0.4728(3) 0.1497(5) 1.0453(8) 0.0210(14) Uani 1 1 d U
H3 H 0.4648 0.1586 1.1353 0.025 Uiso 1 1 calc R
C4 C 0.5285(3) 0.1298(5) 1.0144(8) 0.0215(14) Uani 1 1 d U
H4 H 0.5582 0.1258 1.0832 0.026 Uiso 1 1 calc R
C5 C 0.5391(3) 0.1162(5) 0.8819(8) 0.0198(13) Uani 1 1 d U
C6 C 0.4961(3) 0.1203(5) 0.7766(9) 0.0270(15) Uani 1 1 d U
H6 H 0.5044 0.1101 0.6871 0.032 Uiso 1 1 calc R
C7 C 0.4403(3) 0.1398(5) 0.8071(8) 0.0241(14) Uani 1 1 d U
H7 H 0.4107 0.1419 0.7379 0.029 Uiso 1 1 calc R
C8 C 0.6451(3) 0.2628(5) 0.7802(9) 0.0303(15) Uani 1 1 d U
C9 C 0.6162(3) 0.3249(5) 0.8575(9) 0.0337(15) Uani 1 1 d U
H9 H 0.5820 0.3067 0.8925 0.040 Uiso 1 1 calc R
C10 C 0.6387(3) 0.4156(5) 0.8827(9) 0.0336(16) Uani 1 1 d U
H10 H 0.6201 0.4578 0.9371 0.040 Uiso 1 1 calc R
C11 C 0.6887(3) 0.4435(5) 0.8272(8) 0.0246(15) Uani 1 1 d U
C12 C 0.7167(3) 0.3787(5) 0.7494(9) 0.0282(15) Uani 1 1 d U
H12 H 0.7507 0.3966 0.7131 0.034 Uiso 1 1 calc R
C13 C 0.6952(3) 0.2887(5) 0.7250(9) 0.0304(15) Uani 1 1 d U
C14 C 0.7628(4) 0.2594(6) 0.5609(11) 0.052(3) Uani 1 1 d U
H14A H 0.7731 0.2104 0.4993 0.078 Uiso 1 1 calc R
H14B H 0.7957 0.2755 0.6214 0.078 Uiso 1 1 calc R
H14C H 0.7500 0.3148 0.5100 0.078 Uiso 1 1 calc R
C15 C 0.7074(3) 0.5445(5) 0.8344(8) 0.0233(15) Uani 1 1 d U
C16 C 0.1823(3) 0.2918(5) 0.9080(8) 0.0144(13) Uani 1 1 d U
C17 C 0.1214(3) 0.3201(5) 0.9226(7) 0.0160(13) Uani 1 1 d U
C18 C 0.1061(3) 0.3508(5) 1.0495(8) 0.0195(14) Uani 1 1 d U
H18 H 0.1337 0.3535 1.1229 0.023 Uiso 1 1 calc R
C19 C 0.0501(3) 0.3772(5) 1.0666(8) 0.0210(14) Uani 1 1 d U
C20 C 0.0105(3) 0.3732(5) 0.9539(8) 0.0212(14) Uani 1 1 d U
C21 C 0.0245(3) 0.3431(5) 0.8271(8) 0.0203(14) Uani 1 1 d U
H21 H -0.0033 0.3399 0.7540 0.024 Uiso 1 1 calc R
C22 C 0.0810(3) 0.3177(5) 0.8118(8) 0.0187(13) Uani 1 1 d U
H22 H 0.0917 0.2990 0.7270 0.022 Uiso 1 1 calc R
C23 C 0.0713(3) 0.4376(6) 1.2904(9) 0.033(2) Uani 1 1 d U
H23A H 0.0944 0.4882 1.2584 0.050 Uiso 1 1 calc R
H23B H 0.0955 0.3846 1.3179 0.050 Uiso 1 1 calc R
H23C H 0.0519 0.4596 1.3667 0.050 Uiso 1 1 calc R
C24 C -0.1251(3) 0.3975(5) 1.1368(8) 0.0228(14) Uani 1 1 d U
C25 C -0.1039(3) 0.3850(5) 1.2706(8) 0.0235(14) Uani 1 1 d U
H25 H -0.0720 0.3466 1.2929 0.028 Uiso 1 1 calc R
C26 C -0.1318(3) 0.4320(5) 1.3716(8) 0.0233(14) Uani 1 1 d U
H26 H -0.1188 0.4241 1.4626 0.028 Uiso 1 1 calc R
C27 C -0.1784(3) 0.4898(5) 1.3373(8) 0.0179(13) Uani 1 1 d U
C28 C -0.1986(3) 0.5001(5) 1.2019(9) 0.0210(14) Uani 1 1 d U
C29 C -0.1721(3) 0.4547(5) 1.0996(8) 0.0224(14) Uani 1 1 d U
H29 H -0.1853 0.4624 1.0087 0.027 Uiso 1 1 calc R
C30 C -0.2095(3) 0.5405(5) 1.4421(8) 0.0182(14) Uani 1 1 d U
O1 O 0.19466(19) 0.2358(3) 1.2912(5) 0.0167(11) Uani 1 1 d .
O2 O 0.3177(2) 0.1252(3) 1.3273(5) 0.0207(12) Uani 1 1 d .
H2A H 0.2924 0.1048 1.3781 0.031 Uiso 1 1 d R
H2B H 0.3273 0.0801 1.2756 0.031 Uiso 1 1 d R
O3 O 0.36005(19) 0.2010(3) 1.0932(5) 0.0190(11) Uani 1 1 d .
O4 O 0.33110(19) 0.1844(3) 0.8747(5) 0.0213(12) Uani 1 1 d .
O5 O 0.6500(2) 0.0975(4) 0.9511(6) 0.0350(14) Uani 1 1 d U
O6 O 0.6058(2) 0.0095(4) 0.7502(7) 0.0421(17) Uani 1 1 d .
O7 O 0.6207(2) 0.1739(4) 0.7342(6) 0.0361(15) Uani 1 1 d .
O8 O 0.7171(3) 0.2254(4) 0.6392(8) 0.057(2) Uani 1 1 d .
O9 O 0.7494(2) 0.5732(3) 0.7718(5) 0.0190(12) Uani 1 1 d .
O10 O 0.67901(19) 0.6032(3) 0.9013(5) 0.0156(11) Uani 1 1 d .
O11 O 0.21816(18) 0.2965(3) 1.0085(5) 0.0170(11) Uani 1 1 d .
O12 O 0.0298(2) 0.4086(4) 1.1838(6) 0.0309(13) Uani 1 1 d .
O13 O -0.0457(2) 0.4067(3) 0.9685(6) 0.0267(13) Uani 1 1 d .
O14 O -0.1345(2) 0.3287(4) 0.8887(6) 0.0337(14) Uani 1 1 d .
O15 O -0.0673(2) 0.2493(3) 1.0596(6) 0.0262(13) Uani 1 1 d .
O16 O -0.2431(2) 0.6062(3) 1.4150(5) 0.0192(11) Uani 1 1 d .
O17 O -0.1976(2) 0.5083(3) 1.5660(5) 0.0244(12) Uani 1 1 d .
H17 H -0.2174 0.5363 1.6183 0.037 Uiso 1 1 calc R
S1 S 0.60887(8) 0.09159(13) 0.8362(2) 0.0275(5) Uani 1 1 d .
S2 S -0.09366(8) 0.33356(13) 1.0051(2) 0.0253(5) Uani 1 1 d .
Dy1 Dy 0.278359(12) 0.25479(2) 1.18921(3) 0.01128(12) Uani 1 1 d .
H28 H -0.227(3) 0.522(5) 1.176(8) 0.03(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'
Dy Dy -0.1892 4.4098 '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'
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
O4 C1 O3 124.5(6) . .
O4 C1 C2 117.7(6) . .
O3 C1 C2 117.8(7) . .
C7 C2 C3 120.1(6) . .
C7 C2 C1 119.2(7) . .
C3 C2 C1 120.7(7) . .
C4 C3 C2 119.9(7) . .
C5 C4 C3 119.0(7) . .
C4 C5 C6 122.4(7) . .
C4 C5 S1 121.1(6) . .
C6 C5 S1 116.4(6) . .
C5 C6 C7 118.8(7) . .
C2 C7 C6 119.8(7) . .
C9 C8 C13 121.6(7) . .
C9 C8 O7 122.0(7) . .
C13 C8 O7 115.7(7) . .
C8 C9 C10 119.0(7) . .
C11 C10 C9 120.4(7) . .
C10 C11 C12 119.0(7) . .
C10 C11 C15 120.4(7) . .
C12 C11 C15 120.1(6) . .
C13 C12 C11 121.1(7) . .
O8 C13 C12 124.2(7) . .
O8 C13 C8 116.7(7) . .
C12 C13 C8 118.9(7) . .
O9 C15 O10 120.2(6) . .
O9 C15 C11 121.1(6) . .
O10 C15 C11 118.6(6) . .
O9 C15 Dy1 63.0(3) . 3_667
O10 C15 Dy1 58.1(3) . 3_667
C11 C15 Dy1 167.7(6) . 3_667
O11 C16 O1 123.4(6) . 4_565
O11 C16 C17 119.5(6) . .
O1 C16 C17 117.1(6) 4_565 .
C22 C17 C18 120.4(6) . .
C22 C17 C16 120.7(6) . .
C18 C17 C16 118.9(7) . .
C19 C18 C17 120.4(7) . .
O12 C19 C18 126.2(7) . .
O12 C19 C20 116.0(6) . .
C18 C19 C20 117.9(7) . .
C21 C20 C19 123.0(6) . .
C21 C20 O13 118.9(7) . .
C19 C20 O13 118.0(6) . .
C20 C21 C22 118.3(7) . .
C17 C22 C21 120.1(7) . .
C25 C24 C29 122.8(7) . .
C25 C24 S2 119.6(5) . .
C29 C24 S2 117.6(6) . .
C24 C25 C26 117.9(7) . .
C27 C26 C25 120.6(7) . .
C26 C27 C28 119.8(7) . .
C26 C27 C30 122.1(7) . .
C28 C27 C30 118.0(6) . .
C29 C28 C27 121.1(7) . .
C28 C29 C24 117.8(8) . .
O16 C30 O17 123.1(7) . .
O16 C30 C27 123.2(7) . .
O17 C30 C27 113.7(6) . .
C16 O1 Dy1 134.4(4) 4_566 .
C1 O3 Dy1 131.0(5) . .
C1 O4 Dy1 157.4(4) . 4_565
C8 O7 S1 121.7(6) . .
C13 O8 C14 116.6(6) . .
C15 O9 Dy1 90.6(4) . 3_667
C15 O10 Dy1 95.4(4) . 3_667
C16 O11 Dy1 161.8(4) . .
C19 O12 C23 117.2(6) . .
C20 O13 S2 119.2(4) . .
C30 O16 Dy1 157.4(5) . 2_557
O5 S1 O6 121.1(3) . .
O5 S1 O7 108.9(3) . .
O6 S1 O7 102.5(3) . .
O5 S1 C5 111.2(4) . .
O6 S1 C5 107.9(3) . .
O7 S1 C5 103.6(3) . .
O15 S2 O14 120.2(3) . .
O15 S2 O13 109.5(3) . .
O14 S2 O13 106.6(3) . .
O15 S2 C24 109.6(3) . .
O14 S2 C24 108.7(3) . .
O13 S2 C24 100.4(3) . .
O11 Dy1 O4 142.73(17) . 4_566
O11 Dy1 O1 82.99(16) . .
O4 Dy1 O1 96.63(16) 4_566 .
O11 Dy1 O3 103.98(17) . .
O4 Dy1 O3 92.35(17) 4_566 .
O1 Dy1 O3 154.32(16) . .
O11 Dy1 O2 145.77(17) . .
O4 Dy1 O2 71.00(17) 4_566 .
O1 Dy1 O2 87.87(16) . .
O3 Dy1 O2 72.39(16) . .
O11 Dy1 O10 75.18(16) . 3_667
O4 Dy1 O10 77.15(17) 4_566 3_667
O1 Dy1 O10 130.39(15) . 3_667
O3 Dy1 O10 75.08(15) . 3_667
O2 Dy1 O10 132.75(16) . 3_667
O11 Dy1 O16 73.86(16) . 2_547
O4 Dy1 O16 142.94(17) 4_566 2_547
O1 Dy1 O16 79.29(16) . 2_547
O3 Dy1 O16 79.07(16) . 2_547
O2 Dy1 O16 72.04(17) . 2_547
O10 Dy1 O16 132.93(16) 3_667 2_547
O11 Dy1 O9 73.87(16) . 3_667
O4 Dy1 O9 69.56(17) 4_566 3_667
O1 Dy1 O9 78.84(15) . 3_667
O3 Dy1 O9 126.81(15) . 3_667
O2 Dy1 O9 136.34(16) . 3_667
O10 Dy1 O9 52.58(14) 3_667 3_667
O16 Dy1 O9 142.78(16) 2_547 3_667
O11 Dy1 C15 75.4(2) . 3_667
O4 Dy1 C15 68.7(2) 4_566 3_667
O1 Dy1 C15 105.13(18) . 3_667
O3 Dy1 C15 100.55(19) . 3_667
O2 Dy1 C15 138.8(2) . 3_667
O10 Dy1 C15 26.47(17) 3_667 3_667
O16 Dy1 C15 148.1(2) 2_547 3_667
O9 Dy1 C15 26.37(17) 3_667 3_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.243(8) .
C1 O3 1.262(8) .
C1 C2 1.502(9) .
C2 C7 1.387(10) .
C2 C3 1.397(10) .
C3 C4 1.388(9) .
C4 C5 1.362(10) .
C5 C6 1.385(10) .
C5 S1 1.760(7) .
C6 C7 1.387(10) .
C8 C9 1.371(10) .
C8 C13 1.378(10) .
C8 O7 1.430(9) .
C9 C10 1.393(10) .
C10 C11 1.385(10) .
C11 C12 1.388(10) .
C11 C15 1.484(9) .
C12 C13 1.375(10) .
C13 O8 1.355(9) .
C14 O8 1.449(10) .
C15 O9 1.265(8) .
C15 O10 1.275(8) .
C15 Dy1 2.848(7) 3_667
C16 O11 1.245(8) .
C16 O1 1.270(8) 4_565
C16 C17 1.495(9) .
C17 C22 1.384(10) .
C17 C18 1.398(10) .
C18 C19 1.381(9) .
C19 O12 1.358(8) .
C19 C20 1.387(10) .
C20 C21 1.384(10) .
C20 O13 1.410(8) .
C21 C22 1.386(9) .
C23 O12 1.429(9) .
C24 C25 1.382(10) .
C24 C29 1.384(10) .
C24 S2 1.785(7) .
C25 C26 1.399(10) .
C26 C27 1.377(9) .
C27 C28 1.386(11) .
C27 C30 1.492(9) .
C28 C29 1.382(10) .
C30 O16 1.225(8) .
C30 O17 1.311(8) .
O1 C16 1.270(8) 4_566
O1 Dy1 2.285(4) .
O2 Dy1 2.408(5) .
O3 Dy1 2.323(4) .
O4 Dy1 2.284(5) 4_565
O5 S1 1.426(6) .
O6 S1 1.429(6) .
O7 S1 1.571(6) .
O9 Dy1 2.538(4) 3_667
O10 Dy1 2.430(4) 3_667
O11 Dy1 2.254(5) .
O13 S2 1.583(5) .
O14 S2 1.432(6) .
O15 S2 1.419(5) .
O16 Dy1 2.438(4) 2_557
Dy1 O4 2.284(5) 4_566
Dy1 O10 2.430(4) 3_667
Dy1 O16 2.438(4) 2_547
Dy1 O9 2.538(4) 3_667
Dy1 C15 2.848(7) 3_667
