#------------------------------------------------------------------------------
#$Date: 2021-06-11 10:07:49 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563334.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_1563334
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 Dy O10'
_chemical_formula_sum            'C15 H13 Dy O10'
_chemical_formula_weight         515.65
_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                94.2470(10)
_cell_angle_beta                 99.0870(10)
_cell_angle_gamma                111.2590(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3410(8)
_cell_length_b                   9.8130(9)
_cell_length_c                   11.3950(10)
_cell_measurement_temperature    293(2)
_cell_volume                     951.37(15)
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4772
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.974
_exptl_absorpt_correction_T_max  0.6061
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0327
_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)+(0.0755P)²+2.8317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3040
_reflns_number_total             3305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-373.cif
_cod_data_source_block           Dy
_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               1563334
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 0.6757(7) 0.4117(7) 0.7442(6) 0.0221(13) Uani 1 1 d . . .
C2 C 0.6156(8) 0.3285(7) 0.6234(6) 0.0266(14) Uani 1 1 d . . .
C3 C 0.4844(9) 0.3371(9) 0.5487(7) 0.0367(17) Uani 1 1 d . . .
H3 H 0.4325 0.3928 0.5785 0.044 Uiso 1 1 calc R . .
C4 C 0.4307(9) 0.2639(8) 0.4312(7) 0.0346(16) Uani 1 1 d . . .
H4 H 0.3458 0.2728 0.3824 0.042 Uiso 1 1 calc R . .
C5 C 0.5048(8) 0.1788(7) 0.3887(6) 0.0245(14) Uani 1 1 d . . .
C6 C 0.6317(9) 0.1634(8) 0.4621(6) 0.0337(16) Uani 1 1 d . . .
H6 H 0.6794 0.1031 0.4333 0.040 Uiso 1 1 calc R . .
C7 C 0.6842(9) 0.2371(8) 0.5751(6) 0.0335(16) Uani 1 1 d . . .
H7 H 0.7692 0.2269 0.6228 0.040 Uiso 1 1 calc R . .
C8 C 0.5487(7) 0.0782(7) 0.2073(5) 0.0203(12) Uani 1 1 d . . .
C9 C 0.6780(7) 0.1939(6) 0.1913(5) 0.0195(12) Uani 1 1 d . . .
H9 H 0.6970 0.2902 0.2235 0.023 Uiso 1 1 calc R . .
C10 C 0.7796(7) 0.1646(6) 0.1263(5) 0.0179(12) Uani 1 1 d . . .
C11 C 0.7507(7) 0.0211(6) 0.0788(6) 0.0189(12) Uani 1 1 d . . .
H11 H 0.8224 0.0012 0.0394 0.023 Uiso 1 1 calc R . .
C12 C 0.6152(7) -0.0931(6) 0.0899(5) 0.0174(12) Uani 1 1 d . . .
C13 C 0.5114(7) -0.0649(7) 0.1550(6) 0.0199(12) Uani 1 1 d . . .
H13 H 0.4198 -0.1405 0.1628 0.024 Uiso 1 1 calc R . .
C14 C 0.9196(7) 0.2886(6) 0.1030(5) 0.0205(13) Uani 1 1 d . . .
C15 C 0.5788(7) -0.2473(7) 0.0316(6) 0.0206(13) Uani 1 1 d . . .
Dy1 Dy 0.77815(3) 0.54517(3) 0.98729(2) 0.01793(13) Uani 1 1 d . . .
O1 O 0.6213(5) 0.5048(5) 0.7810(4) 0.0271(10) Uani 1 1 d . . .
O2 O 0.7816(5) 0.3899(5) 0.8145(4) 0.0258(10) Uani 1 1 d . . .
O1W O 0.9878(5) 0.7164(5) 1.1440(5) 0.0318(11) Uani 1 1 d . . .
O3 O 0.9036(5) 0.4046(5) 0.0757(4) 0.0269(10) Uani 1 1 d . . .
O2W O 0.6918(6) 0.5457(6) 1.1823(5) 0.0357(12) Uani 1 1 d . . .
O4 O 1.0468(5) 0.2706(5) 0.1079(4) 0.0288(10) Uani 1 1 d . . .
O3W O 0.1116(6) 0.0292(6) 0.1937(5) 0.0427(13) Uani 1 1 d . . .
O5 O 0.4479(5) -0.3445(5) 0.0303(4) 0.0279(10) Uani 1 1 d . . .
O6 O 0.6870(5) -0.2690(5) -0.0098(4) 0.0277(10) Uani 1 1 d . . .
O7 O 0.4442(5) 0.1051(5) 0.2735(4) 0.0243(10) 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'
Dy Dy -0.1890 4.4100 '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'
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
O2 C1 O1 119.0(6) . .
O2 C1 C2 120.0(6) . .
O1 C1 C2 121.0(6) . .
O2 C1 Dy1 57.9(3) . .
O1 C1 Dy1 61.3(3) . .
C2 C1 Dy1 174.1(5) . .
C7 C2 C3 116.5(6) . .
C7 C2 C1 122.5(6) . .
C3 C2 C1 121.0(6) . .
C4 C3 C2 121.5(6) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.1(7) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 O7 116.8(6) . .
C4 C5 C6 120.8(6) . .
O7 C5 C6 122.3(6) . .
C7 C6 C5 119.4(6) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C2 122.7(7) . .
C6 C7 H7 118.7 . .
C2 C7 H7 118.7 . .
C9 C8 C13 122.3(5) . .
C9 C8 O7 119.9(5) . .
C13 C8 O7 117.7(5) . .
C8 C9 C10 118.8(5) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C11 C10 C9 120.3(5) . .
C11 C10 C14 119.2(5) . .
C9 C10 C14 120.5(5) . .
C10 C11 C12 120.1(6) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C13 120.1(5) . .
C11 C12 C15 120.0(5) . .
C13 C12 C15 119.9(5) . .
C8 C13 C12 118.2(5) . .
C8 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
O4 C14 O3 122.4(5) . .
O4 C14 C10 118.9(5) . .
O3 C14 C10 118.6(5) . .
O5 C15 O6 124.7(6) . .
O5 C15 C12 118.9(5) . .
O6 C15 C12 116.4(5) . .
O6 Dy1 O5 101.09(16) 1_566 2_656
O6 Dy1 O3 153.42(18) 1_566 1_556
O5 Dy1 O3 86.48(16) 2_656 1_556
O6 Dy1 O2 127.76(17) 1_566 .
O5 Dy1 O2 77.17(16) 2_656 .
O3 Dy1 O2 78.67(16) 1_556 .
O6 Dy1 O4 75.96(15) 1_566 2_766
O5 Dy1 O4 148.62(18) 2_656 2_766
O3 Dy1 O4 110.30(16) 1_556 2_766
O2 Dy1 O4 80.38(15) . 2_766
O6 Dy1 O1W 83.11(16) 1_566 .
O5 Dy1 O1W 139.03(17) 2_656 .
O3 Dy1 O1W 74.91(16) 1_556 .
O2 Dy1 O1W 131.76(15) . .
O4 Dy1 O1W 72.21(17) 2_766 .
O6 Dy1 O2W 76.60(17) 1_566 .
O5 Dy1 O2W 72.29(17) 2_656 .
O3 Dy1 O2W 81.69(17) 1_556 .
O2 Dy1 O2W 144.45(16) . .
O4 Dy1 O2W 134.58(17) 2_766 .
O1W Dy1 O2W 69.15(17) . .
O6 Dy1 O1 76.69(16) 1_566 .
O5 Dy1 O1 71.26(16) 2_656 .
O3 Dy1 O1 129.58(15) 1_556 .
O2 Dy1 O1 52.93(15) . .
O4 Dy1 O1 77.76(16) 2_766 .
O1W Dy1 O1 147.06(16) . .
O2W Dy1 O1 128.92(16) . .
O6 Dy1 C1 102.80(18) 1_566 .
O5 Dy1 C1 71.05(17) 2_656 .
O3 Dy1 C1 103.75(17) 1_556 .
O2 Dy1 C1 26.34(16) . .
O4 Dy1 C1 79.10(17) 2_766 .
O1W Dy1 C1 148.38(17) . .
O2W Dy1 C1 142.46(18) . .
O1 Dy1 C1 26.65(16) . .
C1 O1 Dy1 92.0(4) . .
C1 O2 Dy1 95.8(4) . .
C14 O3 Dy1 156.7(4) . 1_554
C14 O4 Dy1 110.4(4) . 2_766
C15 O5 Dy1 171.4(4) . 2_656
C15 O6 Dy1 134.5(4) . 1_544
C5 O7 C8 117.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.263(8) .
C1 O1 1.271(7) .
C1 C2 1.461(9) .
C1 Dy1 2.832(6) .
C2 C7 1.404(9) .
C2 C3 1.410(10) .
C3 C4 1.394(10) .
C3 H3 0.9300 .
C4 C5 1.370(9) .
C4 H4 0.9300 .
C5 O7 1.377(8) .
C5 C6 1.401(10) .
C6 C7 1.352(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.373(9) .
C8 C13 1.380(8) .
C8 O7 1.408(7) .
C9 C10 1.386(8) .
C9 H9 0.9300 .
C10 C11 1.384(8) .
C10 C14 1.505(8) .
C11 C12 1.385(8) .
C11 H11 0.9300 .
C12 C13 1.399(8) .
C12 C15 1.501(8) .
C13 H13 0.9300 .
C14 O4 1.257(7) .
C14 O3 1.256(7) .
C15 O5 1.245(8) .
C15 O6 1.257(7) .
Dy1 O6 2.276(4) 1_566
Dy1 O5 2.274(4) 2_656
Dy1 O3 2.301(4) 1_556
Dy1 O2 2.411(4) .
Dy1 O4 2.414(4) 2_766
Dy1 O1W 2.431(5) .
Dy1 O2W 2.481(5) .
Dy1 O1 2.487(5) .
O3 Dy1 2.301(4) 1_554
O4 Dy1 2.414(4) 2_766
O5 Dy1 2.274(4) 2_656
O6 Dy1 2.276(4) 1_544
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
O2 C1 C2 C7 -8.3(10) . . . .
O1 C1 C2 C7 172.8(6) . . . .
Dy1 C1 C2 C7 -75(4) . . . .
O2 C1 C2 C3 172.0(6) . . . .
O1 C1 C2 C3 -6.9(10) . . . .
Dy1 C1 C2 C3 105(4) . . . .
C7 C2 C3 C4 -2.9(11) . . . .
C1 C2 C3 C4 176.8(7) . . . .
C2 C3 C4 C5 1.8(12) . . . .
C3 C4 C5 O7 178.0(6) . . . .
C3 C4 C5 C6 0.7(11) . . . .
C4 C5 C6 C7 -1.9(11) . . . .
O7 C5 C6 C7 -179.0(7) . . . .
C5 C6 C7 C2 0.6(12) . . . .
C3 C2 C7 C6 1.7(11) . . . .
C1 C2 C7 C6 -178.0(7) . . . .
C13 C8 C9 C10 -3.9(10) . . . .
O7 C8 C9 C10 179.7(5) . . . .
C8 C9 C10 C11 -0.1(9) . . . .
C8 C9 C10 C14 177.9(6) . . . .
C9 C10 C11 C12 3.8(9) . . . .
C14 C10 C11 C12 -174.2(6) . . . .
C10 C11 C12 C13 -3.6(9) . . . .
C10 C11 C12 C15 176.0(6) . . . .
C9 C8 C13 C12 4.1(9) . . . .
O7 C8 C13 C12 -179.4(5) . . . .
C11 C12 C13 C8 -0.3(9) . . . .
C15 C12 C13 C8 -179.9(6) . . . .
C11 C10 C14 O4 -41.2(9) . . . .
C9 C10 C14 O4 140.7(6) . . . .
C11 C10 C14 O3 136.6(6) . . . .
C9 C10 C14 O3 -41.5(9) . . . .
C11 C12 C15 O5 -171.3(6) . . . .
C13 C12 C15 O5 8.3(9) . . . .
C11 C12 C15 O6 10.7(9) . . . .
C13 C12 C15 O6 -169.7(6) . . . .
O2 C1 Dy1 O6 163.0(3) . . . 1_566
O1 C1 Dy1 O6 -11.7(4) . . . 1_566
C2 C1 Dy1 O6 -127(4) . . . 1_566
O2 C1 Dy1 O5 -99.5(4) . . . 2_656
O1 C1 Dy1 O5 85.8(4) . . . 2_656
C2 C1 Dy1 O5 -30(4) . . . 2_656
O2 C1 Dy1 O3 -18.1(4) . . . 1_556
O1 C1 Dy1 O3 167.1(3) . . . 1_556
C2 C1 Dy1 O3 52(4) . . . 1_556
O1 C1 Dy1 O2 -174.7(6) . . . .
C2 C1 Dy1 O2 70(4) . . . .
O2 C1 Dy1 O4 90.3(4) . . . 2_766
O1 C1 Dy1 O4 -84.4(4) . . . 2_766
C2 C1 Dy1 O4 160(4) . . . 2_766
O2 C1 Dy1 O1W 65.3(5) . . . .
O1 C1 Dy1 O1W -109.4(4) . . . .
C2 C1 Dy1 O1W 135(4) . . . .
O2 C1 Dy1 O2W -112.4(4) . . . .
O1 C1 Dy1 O2W 72.9(5) . . . .
C2 C1 Dy1 O2W -42(4) . . . .
O2 C1 Dy1 O1 174.7(6) . . . .
C2 C1 Dy1 O1 -115(4) . . . .
O2 C1 O1 Dy1 -5.1(6) . . . .
C2 C1 O1 Dy1 173.8(5) . . . .
O6 Dy1 O1 C1 168.3(4) 1_566 . . .
O5 Dy1 O1 C1 -84.9(4) 2_656 . . .
O3 Dy1 O1 C1 -16.3(4) 1_556 . . .
O2 Dy1 O1 C1 2.9(3) . . . .
O4 Dy1 O1 C1 90.0(4) 2_766 . . .
O1W Dy1 O1 C1 114.6(4) . . . .
O2W Dy1 O1 C1 -131.5(4) . . . .
O1 C1 O2 Dy1 5.3(6) . . . .
C2 C1 O2 Dy1 -173.6(5) . . . .
O6 Dy1 O2 C1 -21.1(4) 1_566 . . .
O5 Dy1 O2 C1 73.1(4) 2_656 . . .
O3 Dy1 O2 C1 162.0(4) 1_556 . . .
O4 Dy1 O2 C1 -84.8(4) 2_766 . . .
O1W Dy1 O2 C1 -140.3(4) . . . .
O2W Dy1 O2 C1 104.3(4) . . . .
O1 Dy1 O2 C1 -3.0(3) . . . .
O4 C14 O3 Dy1 141.6(8) . . . 1_554
C10 C14 O3 Dy1 -36.2(14) . . . 1_554
O3 C14 O4 Dy1 -14.0(7) . . . 2_766
C10 C14 O4 Dy1 163.7(4) . . . 2_766
O6 C15 O5 Dy1 -3(3) . . . 2_656
C12 C15 O5 Dy1 179(100) . . . 2_656
O5 C15 O6 Dy1 -38.1(10) . . . 1_544
C12 C15 O6 Dy1 139.7(5) . . . 1_544
C4 C5 O7 C8 150.0(6) . . . .
C6 C5 O7 C8 -32.8(9) . . . .
C9 C8 O7 C5 -55.7(8) . . . .
C13 C8 O7 C5 127.7(6) . . . .
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 0.000 -0.002 0.500 219.2 42.2
