#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/87/7018720.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_7018720
loop_
_publ_author_name
'Su, Shengqun'
'Wang, Song'
'Song, Xuezhi'
'Song, Shuyan'
'Qin, Chao'
'Zhu, Min'
'Hao, Zhaomin'
'Zhao, Shuna'
'Zhang, Hongjie'
_publ_section_title
;
 Syntheses, structures, photoluminescence, and magnetic properties of
 (3,6)- and 4-connected lanthanide metal-organic frameworks with a
 semirigid tricarboxylate ligand.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4772
_journal_page_last               4779
_journal_paper_doi               10.1039/c2dt12346k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C21 H20.50 N3 O11.25 Tm'
_chemical_formula_sum            'C21 H20.5 N3 O11.25 Tm'
_chemical_formula_weight         663.83
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.957(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.560(4)
_cell_length_b                   15.660(3)
_cell_length_c                   15.991(5)
_cell_measurement_reflns_used    4860
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      1.67
_cell_volume                     4894(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13137
_diffrn_reflns_theta_full        26.09
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.691
_exptl_absorpt_correction_T_max  0.6657
_exptl_absorpt_correction_T_min  0.5726
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.430
_refine_diff_density_min         -2.174
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0413
_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)+(0.0433P)²+40.1158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                3849
_reflns_number_total             4860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12346k.txt
_cod_data_source_block           12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4893.6(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C21 H20.50 N3 O11.25 Tm'
_cod_database_code               7018720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tm1 Tm 0.189230(13) 0.171910(17) 0.374199(19) 0.01550(10) Uani 1 1 d . . .
C1 C 0.1348(3) 0.4586(4) 0.3289(5) 0.0243(15) Uani 1 1 d . . .
C2 C 0.1459(4) 0.5409(4) 0.3651(5) 0.0250(15) Uani 1 1 d . . .
H2A H 0.1825 0.5527 0.4326 0.030 Uiso 1 1 calc R . .
C3 C 0.1038(3) 0.6064(4) 0.3035(5) 0.0236(15) Uani 1 1 d . . .
C4 C 0.0499(3) 0.5909(5) 0.2050(5) 0.0256(16) Uani 1 1 d . . .
C5 C 0.0374(4) 0.5076(5) 0.1699(5) 0.0315(17) Uani 1 1 d . . .
H5A H -0.0008 0.4956 0.1037 0.038 Uiso 1 1 calc R . .
C6 C 0.0794(4) 0.4420(5) 0.2297(5) 0.0327(17) Uani 1 1 d . . .
H6A H 0.0710 0.3854 0.2040 0.039 Uiso 1 1 calc R . .
C7 C 0.0200(3) 0.6894(4) 0.0755(5) 0.0217(15) Uani 1 1 d . . .
C8 C 0.0853(3) 0.6897(4) 0.0956(5) 0.0226(15) Uani 1 1 d . . .
H8A H 0.1222 0.6648 0.1560 0.027 Uiso 1 1 calc R . .
C9 C 0.0965(3) 0.7265(4) 0.0272(5) 0.0189(14) Uani 1 1 d . . .
C10 C 0.0413(3) 0.7596(4) -0.0634(5) 0.0203(14) Uani 1 1 d . . .
H10A H 0.0482 0.7818 -0.1124 0.024 Uiso 1 1 calc R . .
C11 C -0.0233(3) 0.7598(4) -0.0814(5) 0.0172(13) Uani 1 1 d . . .
C12 C -0.0345(3) 0.7246(4) -0.0116(5) 0.0205(14) Uani 1 1 d . . .
H12A H -0.0789 0.7249 -0.0241 0.025 Uiso 1 1 calc R . .
C13 C 0.1820(3) 0.3867(4) 0.3922(5) 0.0233(15) Uani 1 1 d . . .
C14 C 0.1675(3) 0.7297(4) 0.0514(5) 0.0216(14) Uani 1 1 d . . .
C15 C -0.0826(3) 0.7946(4) -0.1798(5) 0.0192(14) Uani 1 1 d . . .
C16 C 0.2314(5) -0.0100(6) 0.3277(7) 0.0589(11) Uani 1 1 d . A .
H16 H 0.2688 -0.0064 0.3962 0.088 Uiso 1 1 calc R . .
C17 C 0.2974(11) -0.1253(13) 0.3277(14) 0.0589(11) Uani 0.50 1 d P A 1
H17A H 0.3329 -0.0862 0.3368 0.088 Uiso 0.50 1 calc PR A 1
H17B H 0.2922 -0.1725 0.2835 0.088 Uiso 0.50 1 calc PR A 1
H17C H 0.3107 -0.1481 0.3933 0.088 Uiso 0.50 1 calc PR A 1
C17' C 0.2531(11) -0.1675(12) 0.3149(14) 0.0589(11) Uani 0.50 1 d P A 2
H17D H 0.2142 -0.2014 0.3026 0.088 Uiso 0.50 1 calc PR A 2
H17E H 0.2892 -0.1677 0.3872 0.088 Uiso 0.50 1 calc PR A 2
H17F H 0.2709 -0.1923 0.2776 0.088 Uiso 0.50 1 calc PR A 2
C18 C 0.1820(5) -0.0829(6) 0.1746(6) 0.0589(11) Uani 1 1 d . A .
H18A H 0.1417 -0.0487 0.1557 0.088 Uiso 1 1 calc R . .
H18B H 0.1683 -0.1426 0.1552 0.088 Uiso 1 1 calc R . .
H18C H 0.2025 -0.0610 0.1399 0.088 Uiso 1 1 calc R . .
C19 C 0.0779(5) 0.0420(6) 0.3840(7) 0.0509(9) Uani 1 1 d . A .
H19A H 0.0414 0.0795 0.3401 0.061 Uiso 1 1 calc R . .
C20 C 0.1158(5) -0.0901(6) 0.4767(7) 0.0509(9) Uani 1 1 d . . .
H20A H 0.1605 -0.0671 0.4972 0.076 Uiso 1 1 calc R . .
H20B H 0.1077 -0.1440 0.4407 0.076 Uiso 1 1 calc R . .
H20C H 0.1152 -0.1001 0.5367 0.076 Uiso 1 1 calc R . .
C21 C -0.0077(4) -0.0504(6) 0.3713(7) 0.0509(9) Uani 1 1 d . . .
H21A H -0.0376 -0.0037 0.3286 0.076 Uiso 1 1 calc R . .
H21B H -0.0131 -0.0593 0.4272 0.076 Uiso 1 1 calc R . .
H21C H -0.0203 -0.1028 0.3311 0.076 Uiso 1 1 calc R . .
N1 N 0.1190(3) 0.6920(4) 0.3469(5) 0.0352(15) Uani 1 1 d . . .
N2 N 0.2305(4) -0.0780(5) 0.2805(6) 0.0589(11) Uani 1 1 d . . .
N3 N 0.0625(4) -0.0292(5) 0.4108(6) 0.0509(9) Uani 1 1 d . . .
O1 O 0.1758(2) 0.3184(3) 0.3472(3) 0.0244(11) Uani 1 1 d . . .
O2 O 0.2241(2) 0.4014(3) 0.4851(3) 0.0223(10) Uani 1 1 d . . .
O3 O 0.1536(3) 0.6987(4) 0.4394(5) 0.0536(17) Uani 1 1 d . . .
O4 O 0.0970(4) 0.7535(4) 0.2907(5) 0.062(2) Uani 1 1 d . . .
O5 O 0.2148(2) 0.6924(3) 0.1295(3) 0.0249(11) Uani 1 1 d . . .
O6 O 0.1776(2) 0.7697(3) -0.0077(3) 0.0243(11) Uani 1 1 d . . .
O7 O -0.0725(2) 0.8188(3) -0.2459(3) 0.0244(11) Uani 1 1 d . . .
O8 O -0.1406(2) 0.7970(3) -0.1947(3) 0.0216(10) Uani 1 1 d . . .
O9 O 0.0052(2) 0.6538(3) 0.1411(4) 0.0317(12) Uani 1 1 d . . .
O10 O 0.1927(3) 0.0479(4) 0.2986(4) 0.0589(11) Uani 1 1 d . . .
O11 O 0.1362(3) 0.0632(4) 0.4119(5) 0.0509(9) Uani 1 1 d . . .
O1W O 0.2457(10) 0.6565(15) 0.3339(16) 0.038(5) Uani 0.25 1 d PU . .
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'
Tm Tm -0.3139 5.2483 '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
O6 Tm1 O10 146.8(2) 6_566 .
O6 Tm1 O5 122.93(16) 6_566 4_545
O10 Tm1 O5 77.5(2) . 4_545
O6 Tm1 O1 71.76(17) 6_566 .
O10 Tm1 O1 140.6(2) . .
O5 Tm1 O1 83.77(17) 4_545 .
O6 Tm1 O2 80.90(16) 6_566 7_556
O10 Tm1 O2 79.80(19) . 7_556
O5 Tm1 O2 75.58(16) 4_545 7_556
O1 Tm1 O2 128.42(16) . 7_556
O6 Tm1 O7 94.37(16) 6_566 5_565
O10 Tm1 O7 87.8(2) . 5_565
O5 Tm1 O7 130.81(16) 4_545 5_565
O1 Tm1 O7 78.73(16) . 5_565
O2 Tm1 O7 147.60(16) 7_556 5_565
O6 Tm1 O11 75.5(2) 6_566 .
O10 Tm1 O11 73.1(2) . .
O5 Tm1 O11 139.80(19) 4_545 .
O1 Tm1 O11 135.82(19) . .
O2 Tm1 O11 72.79(19) 7_556 .
O7 Tm1 O11 74.98(19) 5_565 .
O6 Tm1 O8 134.42(16) 6_566 5_565
O10 Tm1 O8 71.79(19) . 5_565
O5 Tm1 O8 76.65(15) 4_545 5_565
O1 Tm1 O8 70.30(16) . 5_565
O2 Tm1 O8 143.75(15) 7_556 5_565
O7 Tm1 O8 54.19(14) 5_565 5_565
O11 Tm1 O8 117.81(18) . 5_565
O6 Tm1 C15 114.19(18) 6_566 5_565
O10 Tm1 C15 81.1(2) . 5_565
O5 Tm1 C15 103.52(18) 4_545 5_565
O1 Tm1 C15 69.96(18) . 5_565
O2 Tm1 C15 160.62(18) 7_556 5_565
O7 Tm1 C15 27.32(17) 5_565 5_565
O11 Tm1 C15 98.4(2) . 5_565
O8 Tm1 C15 27.11(16) 5_565 5_565
C2 C1 C6 119.2(6) . .
C2 C1 C13 121.3(6) . .
C6 C1 C13 119.4(6) . .
C1 C2 C3 120.1(6) . .
C2 C3 C4 121.2(6) . .
C2 C3 N1 117.0(6) . .
C4 C3 N1 121.8(6) . .
C3 C4 O9 123.5(7) . .
C3 C4 C5 118.5(6) . .
O9 C4 C5 117.9(6) . .
C6 C5 C4 120.9(7) . .
C5 C6 C1 120.0(7) . .
C12 C7 C8 121.4(6) . .
C12 C7 O9 116.0(6) . .
C8 C7 O9 122.6(6) . .
C7 C8 C9 119.6(6) . .
C8 C9 C10 119.8(6) . .
C8 C9 C14 119.3(6) . .
C10 C9 C14 121.0(6) . .
C11 C10 C9 119.7(6) . .
C10 C11 C12 120.7(6) . .
C10 C11 C15 119.3(6) . .
C12 C11 C15 120.0(6) . .
C7 C12 C11 118.8(6) . .
O1 C13 O2 126.5(6) . .
O1 C13 C1 116.5(6) . .
O2 C13 C1 117.0(6) . .
O5 C14 O6 122.8(6) . .
O5 C14 C9 118.8(6) . .
O6 C14 C9 118.4(6) . .
O8 C15 O7 121.8(6) . .
O8 C15 C11 119.2(6) . .
O7 C15 C11 119.0(6) . .
O8 C15 Tm1 64.3(3) . 5_565
O7 C15 Tm1 58.4(3) . 5_565
C11 C15 Tm1 168.8(5) . 5_565
O10 C16 N2 129.9(9) . .
O11 C19 N3 124.5(9) . .
O4 N1 O3 122.8(7) . .
O4 N1 C3 119.0(7) . .
O3 N1 C3 118.2(6) . .
C16 N2 C18 118.6(8) . .
C16 N2 C17' 132.0(10) . .
C18 N2 C17' 105.8(10) . .
C16 N2 C17 116.1(10) . .
C18 N2 C17 119.3(9) . .
C17' N2 C17 45.2(11) . .
C19 N3 C21 120.7(8) . .
C19 N3 C20 120.4(8) . .
C21 N3 C20 118.8(7) . .
C13 O1 Tm1 140.9(4) . .
C13 O2 Tm1 137.3(4) . 7_556
C14 O5 Tm1 111.9(4) . 4
C14 O6 Tm1 173.2(4) . 6_565
C15 O7 Tm1 94.3(4) . 5_565
C15 O8 Tm1 88.6(4) . 5_565
C4 O9 C7 115.7(5) . .
C16 O10 Tm1 133.1(6) . .
C19 O11 Tm1 137.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O6 2.248(5) 6_566
Tm1 O10 2.312(6) .
Tm1 O5 2.318(4) 4_545
Tm1 O1 2.324(4) .
Tm1 O2 2.327(4) 7_556
Tm1 O7 2.343(4) 5_565
Tm1 O11 2.380(6) .
Tm1 O8 2.472(4) 5_565
Tm1 C15 2.743(6) 5_565
C1 C2 1.377(9) .
C1 C6 1.404(9) .
C1 C13 1.508(9) .
C2 C3 1.383(9) .
C3 C4 1.385(10) .
C3 N1 1.459(9) .
C4 O9 1.386(8) .
C4 C5 1.386(10) .
C5 C6 1.376(10) .
C7 C12 1.376(9) .
C7 C8 1.384(9) .
C7 O9 1.393(8) .
C8 C9 1.385(9) .
C9 C10 1.397(9) .
C9 C14 1.494(9) .
C10 C11 1.382(9) .
C11 C12 1.395(9) .
C11 C15 1.507(9) .
C13 O1 1.252(8) .
C13 O2 1.264(8) .
C14 O5 1.260(8) .
C14 O6 1.262(8) .
C15 O8 1.250(7) .
C15 O7 1.263(8) .
C15 Tm1 2.743(6) 5_565
C16 O10 1.182(10) .
C16 N2 1.298(11) .
C17 N2 1.510(19) .
C17' N2 1.493(19) .
C18 N2 1.420(11) .
C19 O11 1.230(10) .
C19 N3 1.316(10) .
C20 N3 1.457(11) .
C21 N3 1.442(10) .
N1 O4 1.219(8) .
N1 O3 1.231(8) .
O2 Tm1 2.327(4) 7_556
O5 Tm1 2.318(4) 4
O6 Tm1 2.248(5) 6_565
O7 Tm1 2.343(4) 5_565
O8 Tm1 2.472(4) 5_565
