#------------------------------------------------------------------------------
#$Date: 2021-06-11 10:07:49 +0300 (Fri, 11 Jun 2021) $
#$Revision: 266392 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/33/1563333.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_1563333
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 Gd O10'
_chemical_formula_sum            'C15 H13 Gd O10'
_chemical_formula_weight         510.35
_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                94.2240(10)
_cell_angle_beta                 98.5100(10)
_cell_angle_gamma                110.9520(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3310(9)
_cell_length_b                   9.8410(9)
_cell_length_c                   11.4230(11)
_cell_measurement_temperature    293(2)
_cell_volume                     959.65(16)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.6216
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0366
_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)+(0.0923P)²+2.1637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3033
_reflns_number_total             3324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-373.cif
_cod_data_source_block           Gd
_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               1563333
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 0.0764(7) -0.2475(7) 0.0333(6) 0.0217(13) Uani 1 1 d . . .
C2 C 0.1115(7) -0.0937(7) 0.0895(6) 0.0211(13) Uani 1 1 d . . .
C3 C 0.2473(7) 0.0184(7) 0.0778(6) 0.0195(13) Uani 1 1 d . . .
H3 H 0.3186 -0.0023 0.0378 0.023 Uiso 1 1 calc R . .
C4 C 0.2773(7) 0.1618(7) 0.1256(6) 0.0188(13) Uani 1 1 d . . .
C5 C 0.1758(8) 0.1914(7) 0.1901(6) 0.0239(14) Uani 1 1 d . . .
H5 H 0.1950 0.2876 0.2211 0.029 Uiso 1 1 calc R . .
C6 C 0.0460(8) 0.0785(7) 0.2087(6) 0.0239(14) Uani 1 1 d . . .
C7 C 0.0103(8) -0.0642(7) 0.1550(6) 0.0220(13) Uani 1 1 d . . .
H7 H -0.0811 -0.1393 0.1632 0.026 Uiso 1 1 calc R . .
C8 C 0.4191(7) 0.2829(7) 0.1031(6) 0.0211(13) Uani 1 1 d . . .
C9 C 0.0029(8) 0.1782(8) 0.3887(6) 0.0268(14) Uani 1 1 d . . .
C10 C 0.1298(9) 0.1623(9) 0.4608(7) 0.0352(17) Uani 1 1 d . . .
H10 H 0.1765 0.1009 0.4318 0.042 Uiso 1 1 calc R . .
C11 C 0.1839(9) 0.2366(9) 0.5727(7) 0.0347(17) Uani 1 1 d . . .
H11 H 0.2697 0.2269 0.6189 0.042 Uiso 1 1 calc R . .
C12 C 0.1157(8) 0.3274(8) 0.6215(7) 0.0288(15) Uani 1 1 d . . .
C13 C -0.0139(9) 0.3393(9) 0.5484(7) 0.0407(19) Uani 1 1 d . . .
H13 H -0.0630 0.3978 0.5783 0.049 Uiso 1 1 calc R . .
C14 C -0.0702(9) 0.2650(9) 0.4319(7) 0.0378(18) Uani 1 1 d . . .
H14 H -0.1555 0.2742 0.3846 0.045 Uiso 1 1 calc R . .
C15 C 0.1765(7) 0.4131(7) 0.7408(6) 0.0237(14) Uani 1 1 d . . .
Gd1 Gd -0.28115(3) -0.54561(3) 0.01460(3) 0.01908(15) Uani 1 1 d . . .
O1 O -0.0542(6) -0.3423(5) 0.0319(5) 0.0312(11) Uani 1 1 d . . .
O2 O 0.1820(5) -0.2708(5) -0.0113(5) 0.0282(11) Uani 1 1 d . . .
O1W O -0.1893(6) -0.5433(6) -0.1808(5) 0.0380(12) Uani 1 1 d . . .
O3 O 0.5471(5) 0.2638(5) 0.1100(5) 0.0300(11) Uani 1 1 d . . .
O2W O -0.4880(6) -0.7173(6) -0.1440(5) 0.0347(12) Uani 1 1 d . . .
O4 O 0.4063(5) 0.3999(5) 0.0740(4) 0.0273(10) Uani 1 1 d . . .
O3W O 0.6110(7) 0.0262(6) 0.1971(6) 0.0461(14) Uani 1 1 d . . .
O5 O 0.2846(6) 0.3904(5) 0.8084(4) 0.0303(11) Uani 1 1 d . . .
O6 O 0.1233(6) 0.5056(5) 0.7783(4) 0.0316(11) Uani 1 1 d . . .
O7 O -0.0573(5) 0.1050(5) 0.2743(4) 0.0277(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'
Gd Gd -0.1650 3.9040 '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
O1 C1 O2 124.2(6) . .
O1 C1 C2 118.7(6) . .
O2 C1 C2 117.2(6) . .
C7 C2 C3 119.9(6) . .
C7 C2 C1 120.3(6) . .
C3 C2 C1 119.8(6) . .
C2 C3 C4 120.0(6) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0(6) . .
C5 C4 C8 121.1(6) . .
C3 C4 C8 118.9(6) . .
C6 C5 C4 120.0(6) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 O7 121.2(6) . .
C5 C6 C7 120.2(6) . .
O7 C6 C7 118.4(6) . .
C2 C7 C6 119.6(6) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
O4 C8 O3 121.6(6) . .
O4 C8 C4 119.0(5) . .
O3 C8 C4 119.4(6) . .
C14 C9 O7 117.1(6) . .
C14 C9 C10 120.7(7) . .
O7 C9 C10 122.2(6) . .
C11 C10 C9 119.7(7) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C10 C11 C12 122.4(7) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C11 C12 C13 116.9(7) . .
C11 C12 C15 123.1(7) . .
C13 C12 C15 119.9(6) . .
C14 C13 C12 121.5(7) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C9 C14 C13 118.8(7) . .
C9 C14 H14 120.6 . .
C13 C14 H14 120.6 . .
O6 C15 O5 119.7(6) . .
O6 C15 C12 122.0(6) . .
O5 C15 C12 118.3(6) . .
O6 C15 Gd1 61.4(4) . 2_556
O5 C15 Gd1 58.5(3) . 2_556
C12 C15 Gd1 172.7(5) . 2_556
O1 Gd1 O2 100.18(17) . 2_545
O1 Gd1 O4 85.50(17) . 2
O2 Gd1 O4 153.95(19) 2_545 2
O1 Gd1 O3 148.52(19) . 1_445
O2 Gd1 O3 75.24(16) 2_545 1_445
O4 Gd1 O3 112.49(16) 2 1_445
O1 Gd1 O5 76.72(18) . 2_556
O2 Gd1 O5 126.88(17) 2_545 2_556
O4 Gd1 O5 79.17(17) 2 2_556
O3 Gd1 O5 81.48(17) 1_445 2_556
O1 Gd1 O2W 138.56(19) . .
O2 Gd1 O2W 83.52(17) 2_545 .
O4 Gd1 O2W 75.84(17) 2 .
O3 Gd1 O2W 72.60(18) 1_445 .
O5 Gd1 O2W 133.11(17) 2_556 .
O1 Gd1 O1W 71.92(18) . .
O2 Gd1 O1W 76.02(18) 2_545 .
O4 Gd1 O1W 81.79(17) 2 .
O3 Gd1 O1W 133.95(18) 1_445 .
O5 Gd1 O1W 144.31(17) 2_556 .
O2W Gd1 O1W 69.04(18) . .
O1 Gd1 O6 71.07(18) . 2_556
O2 Gd1 O6 76.21(17) 2_545 2_556
O4 Gd1 O6 129.17(16) 2 2_556
O3 Gd1 O6 77.66(17) 1_445 2_556
O5 Gd1 O6 52.24(16) 2_556 2_556
O2W Gd1 O6 147.41(17) . 2_556
O1W Gd1 O6 128.14(17) . 2_556
O1 Gd1 C15 70.48(18) . 2_556
O2 Gd1 C15 101.88(18) 2_545 2_556
O4 Gd1 C15 103.96(18) 2 2_556
O3 Gd1 C15 79.91(18) 1_445 2_556
O5 Gd1 C15 26.26(17) 2_556 2_556
O2W Gd1 C15 149.67(18) . 2_556
O1W Gd1 C15 141.29(18) . 2_556
O6 Gd1 C15 26.06(17) 2_556 2_556
O1 Gd1 O4 135.17(16) . 1_445
O2 Gd1 O4 120.65(14) 2_545 1_445
O4 Gd1 O4 66.32(16) 2 1_445
O3 Gd1 O4 47.01(14) 1_445 1_445
O5 Gd1 O4 64.64(15) 2_556 1_445
O2W Gd1 O4 69.10(16) . 1_445
O1W Gd1 O4 132.11(16) . 1_445
O6 Gd1 O4 99.74(15) 2_556 1_445
C15 Gd1 O4 82.90(16) 2_556 1_445
C1 O1 Gd1 170.4(5) . .
C1 O2 Gd1 135.5(4) . 2_545
C8 O3 Gd1 107.5(4) . 1_665
C8 O4 Gd1 156.4(4) . 2
C8 O4 Gd1 82.6(4) . 1_665
Gd1 O4 Gd1 113.68(16) 2 1_665
C15 O5 Gd1 95.2(4) . 2_556
C15 O6 Gd1 92.5(4) . 2_556
C9 O7 C6 117.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.239(8) .
C1 O2 1.255(8) .
C1 C2 1.499(9) .
C2 C7 1.382(9) .
C2 C3 1.384(9) .
C3 C4 1.388(9) .
C3 H3 0.9300 .
C4 C5 1.377(9) .
C4 C8 1.502(9) .
C5 C6 1.377(10) .
C5 H5 0.9300 .
C6 O7 1.387(8) .
C6 C7 1.392(9) .
C7 H7 0.9300 .
C8 O4 1.262(8) .
C8 O3 1.266(8) .
C9 C14 1.376(10) .
C9 O7 1.377(8) .
C9 C10 1.403(10) .
C10 C11 1.353(11) .
C10 H10 0.9300 .
C11 C12 1.398(10) .
C11 H11 0.9300 .
C12 C13 1.410(10) .
C12 C15 1.466(10) .
C13 C14 1.398(11) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 O6 1.260(8) .
C15 O5 1.273(8) .
C15 Gd1 2.864(7) 2_556
Gd1 O1 2.306(4) .
Gd1 O2 2.306(4) 2_545
Gd1 O4 2.347(4) 2
Gd1 O3 2.438(4) 1_445
Gd1 O5 2.454(5) 2_556
Gd1 O2W 2.459(5) .
Gd1 O1W 2.505(5) .
Gd1 O6 2.518(5) 2_556
Gd1 C15 2.864(7) 2_556
Gd1 O4 2.962(5) 1_445
O2 Gd1 2.306(4) 2_545
O3 Gd1 2.438(4) 1_665
O4 Gd1 2.347(4) 2
O4 Gd1 2.962(5) 1_665
O5 Gd1 2.454(5) 2_556
O6 Gd1 2.518(5) 2_556
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 C7 10.4(9) . . . .
O2 C1 C2 C7 -170.8(6) . . . .
O1 C1 C2 C3 -171.0(6) . . . .
O2 C1 C2 C3 7.8(9) . . . .
C7 C2 C3 C4 -3.9(9) . . . .
C1 C2 C3 C4 177.5(6) . . . .
C2 C3 C4 C5 3.4(9) . . . .
C2 C3 C4 C8 -175.1(6) . . . .
C3 C4 C5 C6 1.0(10) . . . .
C8 C4 C5 C6 179.5(6) . . . .
C4 C5 C6 O7 179.3(6) . . . .
C4 C5 C6 C7 -4.9(10) . . . .
C3 C2 C7 C6 0.1(10) . . . .
C1 C2 C7 C6 178.7(6) . . . .
C5 C6 C7 C2 4.3(10) . . . .
O7 C6 C7 C2 -179.8(6) . . . .
C5 C4 C8 O4 -43.0(9) . . . .
C3 C4 C8 O4 135.4(6) . . . .
C5 C4 C8 O3 139.2(7) . . . .
C3 C4 C8 O3 -42.4(9) . . . .
C14 C9 C10 C11 -2.0(12) . . . .
O7 C9 C10 C11 -179.8(7) . . . .
C9 C10 C11 C12 1.5(12) . . . .
C10 C11 C12 C13 -0.2(12) . . . .
C10 C11 C12 C15 -177.6(7) . . . .
C11 C12 C13 C14 -0.8(12) . . . .
C15 C12 C13 C14 176.7(8) . . . .
O7 C9 C14 C13 179.0(7) . . . .
C10 C9 C14 C13 1.1(12) . . . .
C12 C13 C14 C9 0.3(13) . . . .
C11 C12 C15 O6 172.6(7) . . . .
C13 C12 C15 O6 -4.8(11) . . . .
C11 C12 C15 O5 -8.7(10) . . . .
C13 C12 C15 O5 174.0(7) . . . .
C11 C12 C15 Gd1 -71(4) . . . 2_556
C13 C12 C15 Gd1 112(4) . . . 2_556
O2 C1 O1 Gd1 4(3) . . . .
C2 C1 O1 Gd1 -177(2) . . . .
O2 Gd1 O1 C1 25(3) 2_545 . . .
O4 Gd1 O1 C1 -130(3) 2 . . .
O3 Gd1 O1 C1 103(3) 1_445 . . .
O5 Gd1 O1 C1 150(3) 2_556 . . .
O2W Gd1 O1 C1 -67(3) . . . .
O1W Gd1 O1 C1 -47(3) . . . .
O6 Gd1 O1 C1 96(3) 2_556 . . .
C15 Gd1 O1 C1 124(3) 2_556 . . .
O4 Gd1 O1 C1 -179(3) 1_445 . . .
O1 C1 O2 Gd1 -42.8(10) . . . 2_545
C2 C1 O2 Gd1 138.5(5) . . . 2_545
O4 C8 O3 Gd1 -13.2(7) . . . 1_665
C4 C8 O3 Gd1 164.5(5) . . . 1_665
O3 C8 O4 Gd1 146.1(8) . . . 2
C4 C8 O4 Gd1 -31.7(14) . . . 2
O3 C8 O4 Gd1 10.5(6) . . . 1_665
C4 C8 O4 Gd1 -167.3(5) . . . 1_665
O6 C15 O5 Gd1 6.4(7) . . . 2_556
C12 C15 O5 Gd1 -172.4(5) . . . 2_556
O5 C15 O6 Gd1 -6.2(6) . . . 2_556
C12 C15 O6 Gd1 172.6(6) . . . 2_556
C14 C9 O7 C6 149.3(7) . . . .
C10 C9 O7 C6 -32.8(9) . . . .
C5 C6 O7 C9 -55.8(8) . . . .
C7 C6 O7 C9 128.3(7) . . . .
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 0.944 0.500 222.4 47.2
