#------------------------------------------------------------------------------
#$Date: 2021-06-11 10:07:49 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563336.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_1563336
loop_
_publ_author_name
'Qin, Junsheng'
'Du, Dongying'
'Chen, Lei'
'Sun, Xiuyun'
'Lan, Yaqian'
'Su, Zhongmin'
_publ_section_title
;
 Syntheses, structures and luminescent properties of a series of 3D
 lanthanide coordination polymers with tripodal semirigid ligand
;
_journal_issue                   2
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              373
_journal_page_last               378
_journal_paper_doi               10.1016/j.jssc.2010.11.012
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'C15 H13 O10 Tm'
_chemical_formula_sum            'C15 H13 O10 Tm'
_chemical_formula_weight         522.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.7990(10)
_cell_angle_beta                 99.6140(10)
_cell_angle_gamma                111.7380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3560(6)
_cell_length_b                   9.7960(7)
_cell_length_c                   11.4150(8)
_cell_measurement_temperature    293(2)
_cell_volume                     945.98(11)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.737
_exptl_absorpt_correction_T_max  0.5368
_exptl_absorpt_correction_T_min  0.4827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0297
_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)+(0.0786P)²+3.2079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                3123
_reflns_number_total             3289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-373.cif
_cod_data_source_block           Tm
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563336
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.1735(7) 0.4108(7) 0.7482(6) 0.0220(13) Uani 1 1 d . . .
C2 C 0.1161(8) 0.3287(7) 0.6263(6) 0.0268(14) Uani 1 1 d . . .
C3 C -0.0133(9) 0.3391(9) 0.5499(7) 0.0378(18) Uani 1 1 d . . .
H3 H -0.0649 0.3950 0.5793 0.045 Uiso 1 1 calc R . .
C4 C -0.0650(9) 0.2671(9) 0.4314(7) 0.0383(18) Uani 1 1 d . . .
H4 H -0.1482 0.2775 0.3812 0.046 Uiso 1 1 calc R . .
C5 C 0.0076(8) 0.1808(7) 0.3893(6) 0.0256(14) Uani 1 1 d . . .
C6 C 0.1331(10) 0.1647(9) 0.4632(7) 0.0370(17) Uani 1 1 d . . .
H6 H 0.1800 0.1040 0.4342 0.044 Uiso 1 1 calc R . .
C7 C 0.1860(9) 0.2383(9) 0.5775(6) 0.0358(17) Uani 1 1 d . . .
H7 H 0.2714 0.2289 0.6255 0.043 Uiso 1 1 calc R . .
C8 C 0.0510(7) 0.0807(7) 0.2072(5) 0.0188(12) Uani 1 1 d . . .
C9 C 0.1800(7) 0.1982(7) 0.1922(5) 0.0187(12) Uani 1 1 d . . .
H9 H 0.1993 0.2950 0.2251 0.022 Uiso 1 1 calc R . .
C10 C 0.2818(7) 0.1693(6) 0.1264(5) 0.0172(12) Uani 1 1 d . . .
C11 C 0.2526(7) 0.0246(7) 0.0786(5) 0.0175(12) Uani 1 1 d . . .
H11 H 0.3240 0.0056 0.0390 0.021 Uiso 1 1 calc R . .
C12 C 0.1187(7) -0.0912(6) 0.0890(5) 0.0155(11) Uani 1 1 d . . .
C13 C 0.0149(7) -0.0648(7) 0.1553(5) 0.0184(12) Uani 1 1 d . . .
H13 H -0.0752 -0.1425 0.1642 0.022 Uiso 1 1 calc R . .
C14 C 0.4184(7) 0.2952(7) 0.1020(5) 0.0194(12) Uani 1 1 d . . .
C15 C 0.0827(7) -0.2469(6) 0.0327(5) 0.0176(12) Uani 1 1 d . . .
O1 O 0.1207(6) 0.5038(5) 0.7848(4) 0.0284(10) Uani 1 1 d . . .
O2 O 0.2790(5) 0.3871(5) 0.8200(4) 0.0239(10) Uani 1 1 d . . .
O1W O 0.1929(6) 0.5483(6) 0.1829(5) 0.0328(11) Uani 1 1 d . . .
O3 O 0.3983(5) 0.4103(5) 0.0784(4) 0.0253(10) Uani 1 1 d . . .
O2W O 0.4861(5) 0.7168(5) 0.1449(4) 0.0304(11) Uani 1 1 d . . .
O4 O 0.5468(5) 0.2800(5) 0.1034(4) 0.0264(10) Uani 1 1 d . . .
O3W O 0.6117(7) 0.0351(6) 0.1886(6) 0.0439(14) Uani 1 1 d . . .
O5 O 0.1927(5) -0.2679(5) -0.0061(4) 0.0267(10) Uani 1 1 d . . .
O6 O -0.0495(5) -0.3458(5) 0.0286(4) 0.0270(10) Uani 1 1 d . . .
O7 O -0.0543(5) 0.1058(5) 0.2715(4) 0.0241(9) Uani 1 1 d . . .
Tm1 Tm 0.27485(3) 0.54484(2) -0.01024(2) 0.01636(13) 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 0.0030 0.0020 '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 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tm Tm -0.3140 5.2480 '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
O1 C1 O2 119.3(6) . .
O1 C1 C2 121.5(6) . .
O2 C1 C2 119.2(6) . .
O1 C1 Tm1 61.0(3) . 1_556
O2 C1 Tm1 58.4(3) . 1_556
C2 C1 Tm1 175.0(5) . 1_556
C3 C2 C7 116.7(6) . .
C3 C2 C1 120.3(6) . .
C7 C2 C1 123.0(6) . .
C4 C3 C2 121.1(6) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.4(7) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 O7 116.8(6) . .
C4 C5 C6 121.1(6) . .
O7 C5 C6 122.1(6) . .
C7 C6 C5 119.3(7) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C2 122.3(7) . .
C6 C7 H7 118.8 . .
C2 C7 H7 118.8 . .
C9 C8 C13 122.3(5) . .
C9 C8 O7 120.2(5) . .
C13 C8 O7 117.5(5) . .
C8 C9 C10 118.7(6) . .
C8 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 120.2(5) . .
C11 C10 C14 119.6(5) . .
C9 C10 C14 120.2(5) . .
C12 C11 C10 120.5(5) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 120.1(5) . .
C11 C12 C15 120.8(5) . .
C13 C12 C15 119.0(5) . .
C8 C13 C12 118.0(5) . .
C8 C13 H13 121.0 . .
C12 C13 H13 121.0 . .
O3 C14 O4 123.0(5) . .
O3 C14 C10 118.0(5) . .
O4 C14 C10 119.0(5) . .
O6 C15 O5 124.8(5) . .
O6 C15 C12 119.3(5) . .
O5 C15 C12 115.9(5) . .
C1 O1 Tm1 92.2(4) . 1_556
C1 O2 Tm1 94.5(4) . 1_556
C14 O3 Tm1 156.9(4) . .
C14 O4 Tm1 114.8(4) . 2_665
C15 O5 Tm1 133.5(4) . 1_545
C15 O6 Tm1 172.3(4) . 2
C5 O7 C8 117.2(5) . .
O5 Tm1 O6 102.19(17) 1_565 2
O5 Tm1 O3 152.19(18) 1_565 .
O6 Tm1 O3 86.99(16) 2 .
O5 Tm1 O4 77.20(16) 1_565 2_665
O6 Tm1 O4 148.82(18) 2 2_665
O3 Tm1 O4 108.20(16) . 2_665
O5 Tm1 O2W 82.23(17) 1_565 .
O6 Tm1 O2W 139.21(17) 2 .
O3 Tm1 O2W 74.11(16) . .
O4 Tm1 O2W 71.95(17) 2_665 .
O5 Tm1 O2 129.07(17) 1_565 1_554
O6 Tm1 O2 77.78(16) 2 1_554
O3 Tm1 O2 78.34(16) . 1_554
O4 Tm1 O2 78.91(16) 2_665 1_554
O2W Tm1 O2 130.49(16) . 1_554
O5 Tm1 O1 77.38(17) 1_565 1_554
O6 Tm1 O1 72.01(17) 2 1_554
O3 Tm1 O1 130.31(16) . 1_554
O4 Tm1 O1 77.56(16) 2_665 1_554
O2W Tm1 O1 146.35(17) . 1_554
O2 Tm1 O1 53.77(15) 1_554 1_554
O5 Tm1 O1W 76.97(17) 1_565 .
O6 Tm1 O1W 72.33(17) 2 .
O3 Tm1 O1W 81.08(17) . .
O4 Tm1 O1W 135.62(17) 2_665 .
O2W Tm1 O1W 69.28(17) . .
O2 Tm1 O1W 144.34(16) 1_554 .
O1 Tm1 O1W 129.83(17) 1_554 .
O5 Tm1 C1 103.49(18) 1_565 1_554
O6 Tm1 C1 71.89(17) 2 1_554
O3 Tm1 C1 104.31(17) . 1_554
O4 Tm1 C1 77.92(17) 2_665 1_554
O2W Tm1 C1 147.28(17) . 1_554
O2 Tm1 C1 27.07(17) 1_554 1_554
O1 Tm1 C1 26.75(17) 1_554 1_554
O1W Tm1 C1 143.42(18) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.260(8) .
C1 O2 1.277(8) .
C1 C2 1.454(9) .
C1 Tm1 2.798(6) 1_556
C2 C3 1.411(10) .
C2 C7 1.411(9) .
C3 C4 1.389(10) .
C3 H3 0.9300 .
C4 C5 1.369(10) .
C4 H4 0.9300 .
C5 O7 1.394(8) .
C5 C6 1.394(10) .
C6 C7 1.352(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.373(9) .
C8 C13 1.390(8) .
C8 O7 1.400(7) .
C9 C10 1.397(8) .
C9 H9 0.9300 .
C10 C11 1.384(8) .
C10 C14 1.497(8) .
C11 C12 1.375(8) .
C11 H11 0.9300 .
C12 C13 1.408(8) .
C12 C15 1.495(8) .
C13 H13 0.9300 .
C14 O3 1.254(8) .
C14 O4 1.261(8) .
C15 O6 1.247(8) .
C15 O5 1.262(7) .
O1 Tm1 2.450(5) 1_556
O2 Tm1 2.390(5) 1_556
O1W Tm1 2.453(5) .
O3 Tm1 2.248(4) .
O2W Tm1 2.397(5) .
O4 Tm1 2.374(4) 2_665
O5 Tm1 2.236(4) 1_545
O6 Tm1 2.242(4) 2
Tm1 O5 2.236(4) 1_565
Tm1 O6 2.242(4) 2
Tm1 O4 2.374(4) 2_665
Tm1 O2 2.390(5) 1_554
Tm1 O1 2.450(5) 1_554
Tm1 C1 2.798(6) 1_554
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -7.2(10) . . . .
O2 C1 C2 C3 172.3(7) . . . .
Tm1 C1 C2 C3 112(5) 1_556 . . .
O1 C1 C2 C7 171.7(7) . . . .
O2 C1 C2 C7 -8.9(10) . . . .
Tm1 C1 C2 C7 -69(5) 1_556 . . .
C7 C2 C3 C4 -2.0(12) . . . .
C1 C2 C3 C4 176.9(7) . . . .
C2 C3 C4 C5 2.2(13) . . . .
C3 C4 C5 O7 177.1(7) . . . .
C3 C4 C5 C6 -0.4(12) . . . .
C4 C5 C6 C7 -1.4(12) . . . .
O7 C5 C6 C7 -178.8(7) . . . .
C5 C6 C7 C2 1.6(13) . . . .
C3 C2 C7 C6 0.1(12) . . . .
C1 C2 C7 C6 -178.8(7) . . . .
C13 C8 C9 C10 -2.6(9) . . . .
O7 C8 C9 C10 -179.4(5) . . . .
C8 C9 C10 C11 -0.4(9) . . . .
C8 C9 C10 C14 176.4(5) . . . .
C9 C10 C11 C12 3.8(9) . . . .
C14 C10 C11 C12 -173.1(5) . . . .
C10 C11 C12 C13 -4.0(9) . . . .
C10 C11 C12 C15 177.2(5) . . . .
C9 C8 C13 C12 2.3(9) . . . .
O7 C8 C13 C12 179.1(5) . . . .
C11 C12 C13 C8 1.0(9) . . . .
C15 C12 C13 C8 179.8(5) . . . .
C11 C10 C14 O3 138.1(6) . . . .
C9 C10 C14 O3 -38.7(8) . . . .
C11 C10 C14 O4 -40.4(8) . . . .
C9 C10 C14 O4 142.8(6) . . . .
C11 C12 C15 O6 -169.7(5) . . . .
C13 C12 C15 O6 11.5(8) . . . .
C11 C12 C15 O5 11.3(8) . . . .
C13 C12 C15 O5 -167.4(5) . . . .
O2 C1 O1 Tm1 -4.4(6) . . . 1_556
C2 C1 O1 Tm1 175.1(6) . . . 1_556
O1 C1 O2 Tm1 4.5(6) . . . 1_556
C2 C1 O2 Tm1 -175.0(5) . . . 1_556
O4 C14 O3 Tm1 133.2(9) . . . .
C10 C14 O3 Tm1 -45.3(13) . . . .
O3 C14 O4 Tm1 -15.1(7) . . . 2_665
C10 C14 O4 Tm1 163.3(4) . . . 2_665
O6 C15 O5 Tm1 -35.8(9) . . . 1_545
C12 C15 O5 Tm1 143.1(5) . . . 1_545
O5 C15 O6 Tm1 2(4) . . . 2
C12 C15 O6 Tm1 -177(3) . . . 2
C4 C5 O7 C8 149.1(7) . . . .
C6 C5 O7 C8 -33.4(9) . . . .
C9 C8 O7 C5 -56.9(8) . . . .
C13 C8 O7 C5 126.2(6) . . . .
C14 O3 Tm1 O5 136.7(10) . . . 1_565
C14 O3 Tm1 O6 25.9(11) . . . 2
C14 O3 Tm1 O4 -126.2(11) . . . 2_665
C14 O3 Tm1 O2W 169.4(11) . . . .
C14 O3 Tm1 O2 -52.2(11) . . . 1_554
C14 O3 Tm1 O1 -37.3(11) . . . 1_554
C14 O3 Tm1 O1W 98.5(11) . . . .
C14 O3 Tm1 C1 -44.5(11) . . . 1_554
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
1 0.500 0.643 0.500 218.5 41.2
