#------------------------------------------------------------------------------
#$Date: 2021-06-11 10:07:49 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563337.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_1563337
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 Y'
_chemical_formula_sum            'C15 H13 O10 Y'
_chemical_formula_weight         442.05
_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                94.340(2)
_cell_angle_beta                 99.407(2)
_cell_angle_gamma                111.455(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3530(16)
_cell_length_b                   9.7970(16)
_cell_length_c                   11.3880(19)
_cell_measurement_temperature    293(2)
_cell_volume                     947.6(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4700
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.125
_exptl_absorpt_correction_T_max  0.7055
_exptl_absorpt_correction_T_min  0.6515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0632
_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)+(0.1700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2155
_reflns_number_gt                2635
_reflns_number_total             3254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-373.cif
_cod_data_source_block           Y
_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               1563337
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 0.8249(8) 0.5873(8) -0.2452(6) 0.0223(15) Uani 1 1 d . . .
C2 C 0.8841(9) 0.6723(8) -0.1234(6) 0.0271(17) Uani 1 1 d . . .
C3 C 0.8143(10) 0.7604(10) -0.0745(7) 0.0356(19) Uani 1 1 d . . .
H3 H 0.7262 0.7669 -0.1210 0.043 Uiso 1 1 calc R . .
C4 C 0.8690(10) 0.8354(10) 0.0362(7) 0.035(2) Uani 1 1 d . . .
H4 H 0.8234 0.8982 0.0638 0.042 Uiso 1 1 calc R . .
C5 C 0.9944(9) 0.8205(8) 0.1111(7) 0.0260(16) Uani 1 1 d . . .
C6 C 1.0680(10) 0.7366(10) 0.0671(7) 0.038(2) Uani 1 1 d . . .
H6 H 1.1549 0.7301 0.1155 0.046 Uiso 1 1 calc R . .
C7 C 1.0137(10) 0.6612(9) -0.0491(7) 0.0333(19) Uani 1 1 d . . .
H7 H 1.0632 0.6029 -0.0781 0.040 Uiso 1 1 calc R . .
C8 C 0.9520(8) 0.9225(8) 0.2924(6) 0.0199(14) Uani 1 1 d . . .
C9 C 0.8197(8) 0.8044(8) 0.3090(6) 0.0217(15) Uani 1 1 d . . .
H9 H 0.8003 0.7076 0.2772 0.026 Uiso 1 1 calc R . .
C10 C 0.7189(8) 0.8342(7) 0.3733(6) 0.0192(14) Uani 1 1 d . . .
C11 C 0.7491(8) 0.9775(7) 0.4204(6) 0.0208(15) Uani 1 1 d . . .
H11 H 0.6779 0.9975 0.4599 0.025 Uiso 1 1 calc R . .
C12 C 0.8859(8) 1.0937(8) 0.4096(6) 0.0198(14) Uani 1 1 d . . .
C13 C 0.9874(8) 1.0644(8) 0.3458(6) 0.0207(15) Uani 1 1 d . . .
H13 H 1.0795 1.1405 0.3391 0.025 Uiso 1 1 calc R . .
C14 C 0.5805(8) 0.7090(7) 0.3969(6) 0.0203(15) Uani 1 1 d . . .
C15 C 0.9185(8) 1.2467(7) 0.4668(6) 0.0180(14) Uani 1 1 d . . .
O1 O 0.8778(6) 0.4955(6) -0.2828(4) 0.0281(12) Uani 1 1 d . . .
O2 O 0.7185(6) 0.6107(6) -0.3169(4) 0.0262(12) Uani 1 1 d . . .
O1W O 0.5123(6) 0.2842(6) -0.6440(5) 0.0327(13) Uani 1 1 d . . .
O3 O 0.4534(6) 0.7249(5) 0.3942(5) 0.0292(12) Uani 1 1 d . . .
O4 O 0.5977(6) 0.5923(5) 0.4222(4) 0.0259(11) Uani 1 1 d . . .
O3W O 0.6122(7) 0.0330(7) 0.6925(6) 0.0449(15) Uani 1 1 d . . .
O5 O 0.8109(6) 1.2693(5) 0.5083(5) 0.0274(12) Uani 1 1 d . . .
O6 O 1.0504(6) 1.3447(5) 0.4715(5) 0.0301(12) Uani 1 1 d . . .
O7 O 1.0548(5) 0.8950(6) 0.2274(4) 0.0245(11) Uani 1 1 d . . .
Y1 Y 0.72346(7) 0.45490(7) -0.48855(5) 0.0182(3) Uani 1 1 d . . .
O2W O 0.8076(6) 0.4531(6) -0.6831(5) 0.0335(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'
Y Y -2.7960 3.5670 '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 118.6(6) . .
O1 C1 C2 122.4(6) . .
O2 C1 C2 118.9(6) . .
O1 C1 Y1 60.7(4) . .
O2 C1 Y1 58.1(3) . .
C2 C1 Y1 173.6(5) . .
C3 C2 C7 117.2(7) . .
C3 C2 C1 123.3(7) . .
C7 C2 C1 119.5(6) . .
C4 C3 C2 122.4(7) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C3 C4 C5 120.3(7) . .
C3 C4 H4 119.9 . .
C5 C4 H4 119.9 . .
O7 C5 C6 117.8(7) . .
O7 C5 C4 122.5(6) . .
C6 C5 C4 119.5(7) . .
C7 C6 C5 120.2(7) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.3(7) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C9 C8 C13 120.9(6) . .
C9 C8 O7 119.9(6) . .
C13 C8 O7 119.1(6) . .
C10 C9 C8 119.0(6) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 120.0(6) . .
C9 C10 C14 119.9(6) . .
C11 C10 C14 120.0(6) . .
C10 C11 C12 120.7(6) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 119.4(6) . .
C13 C12 C15 121.4(6) . .
C11 C12 C15 119.2(6) . .
C12 C13 C8 119.8(6) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
O3 C14 O4 122.0(6) . .
O3 C14 C10 119.3(6) . .
O4 C14 C10 118.7(6) . .
O5 C15 O6 123.7(6) . .
O5 C15 C12 117.9(6) . .
O6 C15 C12 118.3(6) . .
C1 O1 Y1 93.0(4) . .
C1 O2 Y1 95.0(4) . .
C14 O3 Y1 113.0(4) . 2_665
C14 O4 Y1 156.2(4) . 1_556
C15 O5 Y1 134.3(4) . 1_566
C15 O6 Y1 172.3(5) . 2_775
C5 O7 C8 118.1(5) . .
O5 Y1 O6 101.40(19) 1_544 2_775
O5 Y1 O4 152.8(2) 1_544 1_554
O6 Y1 O4 86.89(18) 2_775 1_554
O5 Y1 O3 76.83(17) 1_544 2_665
O6 Y1 O3 149.0(2) 2_775 2_665
O4 Y1 O3 108.96(17) 1_554 2_665
O5 Y1 O1W 83.10(18) 1_544 .
O6 Y1 O1W 139.02(19) 2_775 .
O4 Y1 O1W 74.10(18) 1_554 .
O3 Y1 O1W 71.91(19) 2_665 .
O5 Y1 O2 128.38(18) 1_544 .
O6 Y1 O2 77.90(18) 2_775 .
O4 Y1 O2 78.56(18) 1_554 .
O3 Y1 O2 79.43(18) 2_665 .
O1W Y1 O2 130.61(18) . .
O5 Y1 O1 77.14(18) 1_544 .
O6 Y1 O1 71.90(19) 2_775 .
O4 Y1 O1 129.89(17) 1_554 .
O3 Y1 O1 77.66(18) 2_665 .
O1W Y1 O1 146.74(19) . .
O2 Y1 O1 53.20(16) . .
O5 Y1 O2W 76.68(19) 1_544 .
O6 Y1 O2W 72.11(18) 2_775 .
O4 Y1 O2W 81.46(18) 1_554 .
O3 Y1 O2W 135.07(18) 2_665 .
O1W Y1 O2W 69.41(19) . .
O2 Y1 O2W 144.63(18) . .
O1 Y1 O2W 129.57(18) . .
O5 Y1 C1 102.9(2) 1_544 .
O6 Y1 C1 71.90(19) 2_775 .
O4 Y1 C1 104.28(19) 1_554 .
O3 Y1 C1 78.33(19) 2_665 .
O1W Y1 C1 147.44(19) . .
O2 Y1 C1 26.87(19) . .
O1 Y1 C1 26.38(18) . .
O2W Y1 C1 143.13(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.255(9) .
C1 O2 1.280(9) .
C1 C2 1.470(10) .
C1 Y1 2.821(7) .
C2 C3 1.393(10) .
C2 C7 1.404(10) .
C3 C4 1.328(11) .
C3 H3 0.9300 .
C4 C5 1.393(11) .
C4 H4 0.9300 .
C5 O7 1.384(8) .
C5 C6 1.365(10) .
C6 C7 1.382(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.403(10) .
C8 C13 1.371(10) .
C8 O7 1.391(8) .
C9 C10 1.380(10) .
C9 H9 0.9300 .
C10 C11 1.373(9) .
C10 C14 1.501(9) .
C11 C12 1.398(10) .
C11 H11 0.9300 .
C12 C13 1.380(9) .
C12 C15 1.489(9) .
C13 H13 0.9300 .
C14 O3 1.250(8) .
C14 O4 1.260(8) .
C15 O5 1.260(8) .
C15 O6 1.245(8) .
O1 Y1 2.462(5) .
O2 Y1 2.404(5) .
O1W Y1 2.413(5) .
O3 Y1 2.394(5) 2_665
O4 Y1 2.281(5) 1_556
O5 Y1 2.251(5) 1_566
O6 Y1 2.266(5) 2_775
Y1 O5 2.251(5) 1_544
Y1 O6 2.266(5) 2_775
Y1 O4 2.281(5) 1_554
Y1 O3 2.394(5) 2_665
Y1 O2W 2.471(5) .
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 -171.6(7) . . . .
O2 C1 C2 C3 10.4(11) . . . .
Y1 C1 C2 C3 71(5) . . . .
O1 C1 C2 C7 5.8(11) . . . .
O2 C1 C2 C7 -172.2(7) . . . .
Y1 C1 C2 C7 -112(4) . . . .
C7 C2 C3 C4 2.1(13) . . . .
C1 C2 C3 C4 179.5(8) . . . .
C2 C3 C4 C5 -4.2(14) . . . .
C3 C4 C5 O7 -179.4(8) . . . .
C3 C4 C5 C6 4.7(13) . . . .
O7 C5 C6 C7 -179.2(7) . . . .
C4 C5 C6 C7 -3.1(13) . . . .
C5 C6 C7 C2 1.0(13) . . . .
C3 C2 C7 C6 -0.4(12) . . . .
C1 C2 C7 C6 -178.0(8) . . . .
C13 C8 C9 C10 4.5(10) . . . .
O7 C8 C9 C10 -179.7(6) . . . .
C8 C9 C10 C11 -0.4(10) . . . .
C8 C9 C10 C14 -177.3(6) . . . .
C9 C10 C11 C12 -3.4(10) . . . .
C14 C10 C11 C12 173.5(6) . . . .
C10 C11 C12 C13 3.2(10) . . . .
C10 C11 C12 C15 -177.1(6) . . . .
C11 C12 C13 C8 1.0(10) . . . .
C15 C12 C13 C8 -178.7(7) . . . .
C9 C8 C13 C12 -4.8(11) . . . .
O7 C8 C13 C12 179.4(6) . . . .
C9 C10 C14 O3 -142.4(7) . . . .
C11 C10 C14 O3 40.7(9) . . . .
C9 C10 C14 O4 39.6(9) . . . .
C11 C10 C14 O4 -137.4(7) . . . .
C13 C12 C15 O5 169.8(6) . . . .
C11 C12 C15 O5 -9.9(9) . . . .
C13 C12 C15 O6 -10.5(10) . . . .
C11 C12 C15 O6 169.8(6) . . . .
O2 C1 O1 Y1 4.5(7) . . . .
C2 C1 O1 Y1 -173.5(6) . . . .
O1 C1 O2 Y1 -4.6(7) . . . .
C2 C1 O2 Y1 173.5(6) . . . .
O4 C14 O3 Y1 14.7(8) . . . 2_665
C10 C14 O3 Y1 -163.2(5) . . . 2_665
O3 C14 O4 Y1 -137.7(9) . . . 1_556
C10 C14 O4 Y1 40.3(14) . . . 1_556
O6 C15 O5 Y1 39.6(10) . . . 1_566
C12 C15 O5 Y1 -140.7(5) . . . 1_566
O5 C15 O6 Y1 -10(4) . . . 2_775
C12 C15 O6 Y1 170(3) . . . 2_775
C6 C5 O7 C8 -151.2(7) . . . .
C4 C5 O7 C8 32.8(10) . . . .
C9 C8 O7 C5 56.3(9) . . . .
C13 C8 O7 C5 -127.8(7) . . . .
C1 O2 Y1 O5 21.3(5) . . . 1_544
C1 O2 Y1 O6 -73.7(4) . . . 2_775
C1 O2 Y1 O4 -163.0(4) . . . 1_554
C1 O2 Y1 O3 85.0(4) . . . 2_665
C1 O2 Y1 O1W 139.8(4) . . . .
C1 O2 Y1 O1 2.6(4) . . . .
C1 O2 Y1 O2W -106.1(5) . . . .
C1 O1 Y1 O5 -167.7(4) . . . 1_544
C1 O1 Y1 O6 85.6(4) . . . 2_775
C1 O1 Y1 O4 15.9(5) . . . 1_554
C1 O1 Y1 O3 -88.6(4) . . . 2_665
C1 O1 Y1 O1W -112.6(5) . . . .
C1 O1 Y1 O2 -2.6(4) . . . .
C1 O1 Y1 O2W 132.0(4) . . . .
O1 C1 Y1 O5 12.3(4) . . . 1_544
O2 C1 Y1 O5 -163.0(4) . . . 1_544
C2 C1 Y1 O5 133(5) . . . 1_544
O1 C1 Y1 O6 -85.6(4) . . . 2_775
O2 C1 Y1 O6 99.1(4) . . . 2_775
C2 C1 Y1 O6 35(4) . . . 2_775
O1 C1 Y1 O4 -167.4(4) . . . 1_554
O2 C1 Y1 O4 17.2(4) . . . 1_554
C2 C1 Y1 O4 -47(5) . . . 1_554
O1 C1 Y1 O3 85.7(4) . . . 2_665
O2 C1 Y1 O3 -89.6(4) . . . 2_665
C2 C1 Y1 O3 -154(5) . . . 2_665
O1 C1 Y1 O1W 109.8(5) . . . .
O2 C1 Y1 O1W -65.5(6) . . . .
C2 C1 Y1 O1W -130(4) . . . .
O1 C1 Y1 O2 175.3(7) . . . .
C2 C1 Y1 O2 -64(4) . . . .
O2 C1 Y1 O1 -175.3(7) . . . .
C2 C1 Y1 O1 121(5) . . . .
O1 C1 Y1 O2W -72.6(5) . . . .
O2 C1 Y1 O2W 112.1(4) . . . .
C2 C1 Y1 O2W 48(5) . . . .
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 0.957 1.000 219.4 39.5
