#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:12:49 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706156.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_7706156
loop_
_publ_author_name
'Yang, Ting-Hai'
'Wang, Shu-Fan'
'Lin, Chen-Lan'
'Wang, Xin'
'Zhu, Binglong'
'Wu, Dayu'
_publ_section_title
;
 Ionothermal synthesis of octahedral lanthanoid coordination networks
 exhibiting slow magnetization relaxation and efficient photoluminescence.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1293
_journal_page_last               1299
_journal_paper_doi               10.1039/d0dt03353g
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C12 H15 O9 P3 Tb'
_chemical_formula_sum            'C12 H15 O9 P3 Tb'
_chemical_formula_weight         555.07
_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
_audit_update_record
;
2020-09-10 deposited with the CCDC.	2020-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                67.655(2)
_cell_angle_beta                 70.568(3)
_cell_angle_gamma                64.578(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0909(5)
_cell_length_b                   9.4752(4)
_cell_length_c                   12.1186(6)
_cell_measurement_reflns_used    5624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      2.98
_cell_volume                     853.87(8)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19233
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         5219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                4577
_reflns_number_total             5219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt03353g2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7706154--7706156.cif.
;
_cod_original_cell_volume        853.87(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7706156
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
Tb1 Tb 0.161660(19) 1.198502(17) 0.006055(13) 0.01677(5) Uani 1 1 d . . .
P1 P 0.49435(11) 1.06779(10) 0.15291(7) 0.01898(17) Uani 1 1 d . . .
P2 P 0.22902(11) 0.58497(10) 0.84383(8) 0.02014(18) Uani 1 1 d . . .
P3 P 0.05592(11) 0.83337(10) 0.17736(7) 0.01761(17) Uani 1 1 d . . .
C1 C 0.5019(5) 1.0571(4) 0.3013(3) 0.0260(7) Uani 1 1 d . . .
H1A H 0.6179 1.0357 0.3029 0.031 Uiso 1 1 calc R . .
H1B H 0.4326 1.1641 0.3171 0.031 Uiso 1 1 calc R . .
C2 C 0.4433(4) 0.9286(4) 0.4017(3) 0.0224(7) Uani 1 1 d . . .
C3 C 0.5560(5) 0.7758(5) 0.4471(3) 0.0299(8) Uani 1 1 d . . .
H3 H 0.6716 0.7517 0.4135 0.036 Uiso 1 1 calc R . .
C4 C 0.5004(5) 0.6599(5) 0.5402(3) 0.0309(8) Uani 1 1 d . . .
H4 H 0.5792 0.5565 0.5695 0.037 Uiso 1 1 calc R . .
C5 C 0.3332(5) 0.6887(4) 0.5927(3) 0.0269(8) Uani 1 1 d . . .
C6 C 0.2755(5) 0.5609(4) 0.6955(3) 0.0297(8) Uani 1 1 d . . .
H6A H 0.3627 0.4533 0.6940 0.036 Uiso 1 1 calc R . .
H6B H 0.1746 0.5609 0.6809 0.036 Uiso 1 1 calc R . .
C7 C 0.2212(5) 0.8420(4) 0.5473(3) 0.0303(8) Uani 1 1 d . . .
H7 H 0.1058 0.8668 0.5820 0.036 Uiso 1 1 calc R . .
C8 C 0.2760(5) 0.9581(4) 0.4525(3) 0.0302(8) Uani 1 1 d . . .
H8 H 0.1970 1.0605 0.4215 0.036 Uiso 1 1 calc R . .
C9 C 0.1814(4) 0.6772(4) 0.2842(3) 0.0246(7) Uani 1 1 d . . .
H9A H 0.2724 0.5989 0.2418 0.029 Uiso 1 1 calc R . .
H9B H 0.2329 0.7279 0.3118 0.029 Uiso 1 1 calc R . .
C10 C 0.0869(4) 0.5851(4) 0.3948(3) 0.0218(7) Uani 1 1 d . . .
C11 C 0.0042(5) 0.6434(5) 0.4956(3) 0.0333(9) Uani 1 1 d . . .
H11 H 0.0061 0.7437 0.4939 0.040 Uiso 1 1 calc R . .
C12 C 0.0811(5) 0.4391(4) 0.4011(3) 0.0332(9) Uani 1 1 d . . .
H12 H 0.1364 0.3947 0.3338 0.040 Uiso 1 1 calc R . .
O1 O 0.3161(3) 1.1241(3) 0.1441(2) 0.0265(5) Uani 1 1 d . . .
O2 O 0.5703(3) 1.2052(3) 0.0659(2) 0.0299(6) Uani 1 1 d . . .
H2A H 0.6512 1.1699 0.0213 0.045 Uiso 1 1 d R . .
O3 O 0.6065(3) 0.9113(3) 0.1207(2) 0.0251(5) Uani 1 1 d . . .
O4 O 0.3963(3) 0.5803(3) 0.8564(2) 0.0334(6) Uani 1 1 d . . .
H4A H 0.3975 0.6488 0.8754 0.050 Uiso 1 1 d R . .
O5 O 0.1849(3) 0.4421(3) 0.9350(2) 0.0298(6) Uani 1 1 d . . .
O6 O 0.0918(3) 0.7465(3) 0.8537(2) 0.0266(5) Uani 1 1 d . . .
O7 O 0.1592(3) 0.9315(3) 0.08073(19) 0.0219(5) Uani 1 1 d . . .
O8 O -0.0880(3) 0.9467(3) 0.2528(2) 0.0336(6) Uani 1 1 d . . .
H8A H -0.0900 1.0497 0.2242 0.050 Uiso 1 1 d R . .
O9 O -0.0135(3) 0.7564(3) 0.1294(2) 0.0294(6) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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
_geom_angle_publ_flag
O5 Tb1 O3 94.13(9) 1_564 2_675 ?
O5 Tb1 O1 90.36(9) 1_564 . ?
O3 Tb1 O1 89.28(9) 2_675 . ?
O5 Tb1 O9 95.60(9) 1_564 2_575 ?
O3 Tb1 O9 88.16(9) 2_675 2_575 ?
O1 Tb1 O9 173.67(8) . 2_575 ?
O5 Tb1 O6 99.80(9) 1_564 2_576 ?
O3 Tb1 O6 165.68(8) 2_675 2_576 ?
O1 Tb1 O6 93.90(9) . 2_576 ?
O9 Tb1 O6 87.20(9) 2_575 2_576 ?
O5 Tb1 O7 175.60(9) 1_564 . ?
O3 Tb1 O7 82.59(8) 2_675 . ?
O1 Tb1 O7 86.69(8) . . ?
O9 Tb1 O7 87.24(8) 2_575 . ?
O6 Tb1 O7 83.66(8) 2_576 . ?
O1 P1 O3 115.74(15) . . ?
O1 P1 O2 109.14(14) . . ?
O3 P1 O2 107.79(13) . . ?
O1 P1 C1 109.05(16) . . ?
O3 P1 C1 111.10(16) . . ?
O2 P1 C1 103.28(15) . . ?
O5 P2 O6 112.48(14) . . ?
O5 P2 O4 110.47(15) . . ?
O6 P2 O4 110.74(14) . . ?
O5 P2 C6 108.01(16) . . ?
O6 P2 C6 111.25(16) . . ?
O4 P2 C6 103.49(17) . . ?
O9 P3 O7 114.82(14) . . ?
O9 P3 O8 110.00(16) . . ?
O7 P3 O8 108.40(13) . . ?
O9 P3 C9 109.00(16) . . ?
O7 P3 C9 108.89(15) . . ?
O8 P3 C9 105.30(15) . . ?
C2 C1 P1 114.1(2) . . ?
C2 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C8 C2 C3 118.0(3) . . ?
C8 C2 C1 121.1(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 122.3(3) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C4 C5 C7 117.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
C7 C5 C6 121.4(3) . . ?
C5 C6 P2 115.3(3) . . ?
C5 C6 H6A 108.5 . . ?
P2 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
P2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C5 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C5 C7 H7 119.6 . . ?
C7 C8 C2 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C2 C8 H8 119.3 . . ?
C10 C9 P3 114.3(2) . . ?
C10 C9 H9A 108.7 . . ?
P3 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
P3 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C12 C10 C11 117.0(3) . . ?
C12 C10 C9 122.2(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 122.3(3) . 2_566 ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 2_566 . ?
C10 C12 C11 120.7(3) . 2_566 ?
C10 C12 H12 119.6 . . ?
C11 C12 H12 119.6 2_566 . ?
P1 O1 Tb1 140.25(14) . . ?
P1 O2 H2A 110.7 . . ?
P1 O3 Tb1 143.40(14) . 2_675 ?
P2 O4 H4A 119.7 . . ?
P2 O5 Tb1 157.96(16) . 1_546 ?
P2 O6 Tb1 130.04(13) . 2_576 ?
P3 O7 Tb1 139.79(13) . . ?
P3 O8 H8A 112.7 . . ?
P3 O9 Tb1 144.80(15) . 2_575 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O5 2.213(2) 1_564 ?
Tb1 O3 2.250(2) 2_675 ?
Tb1 O1 2.255(2) . ?
Tb1 O9 2.266(2) 2_575 ?
Tb1 O6 2.347(2) 2_576 ?
Tb1 O7 2.349(2) . ?
P1 O1 1.501(3) . ?
P1 O3 1.506(2) . ?
P1 O2 1.590(2) . ?
P1 C1 1.785(3) . ?
P2 O5 1.499(2) . ?
P2 O6 1.521(2) . ?
P2 O4 1.559(3) . ?
P2 C6 1.785(3) . ?
P3 O9 1.493(3) . ?
P3 O7 1.519(2) . ?
P3 O8 1.564(3) . ?
P3 C9 1.801(3) . ?
C1 C2 1.499(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C8 1.383(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.394(5) . ?
C5 C6 1.502(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.511(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C12 1.379(5) . ?
C10 C11 1.381(5) . ?
C11 C12 1.382(5) 2_566 ?
C11 H11 0.9500 . ?
C12 C11 1.382(5) 2_566 ?
C12 H12 0.9500 . ?
O2 H2A 0.7795 . ?
O3 Tb1 2.250(2) 2_675 ?
O4 H4A 0.7717 . ?
O5 Tb1 2.213(2) 1_546 ?
O6 Tb1 2.347(2) 2_576 ?
O8 H8A 0.8968 . ?
O9 Tb1 2.266(2) 2_575 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O7 0.78 1.87 2.644(3) 175.0 2_675
O4 H4A O2 0.77 1.93 2.699(3) 171.0 2_676
O8 H8A O6 0.90 1.79 2.684(3) 171.9 2_576
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
_geom_torsion_publ_flag
O1 P1 C1 C2 66.7(3) . . . . ?
O3 P1 C1 C2 -62.1(3) . . . . ?
O2 P1 C1 C2 -177.4(3) . . . . ?
P1 C1 C2 C8 -84.0(4) . . . . ?
P1 C1 C2 C3 96.2(4) . . . . ?
C8 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 179.3(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C7 -0.1(6) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C4 C5 C6 P2 100.3(4) . . . . ?
C7 C5 C6 P2 -78.7(4) . . . . ?
O5 P2 C6 C5 -176.3(3) . . . . ?
O6 P2 C6 C5 59.8(3) . . . . ?
O4 P2 C6 C5 -59.1(3) . . . . ?
C4 C5 C7 C8 1.1(6) . . . . ?
C6 C5 C7 C8 -179.8(3) . . . . ?
C5 C7 C8 C2 -1.9(6) . . . . ?
C3 C2 C8 C7 1.6(5) . . . . ?
C1 C2 C8 C7 -178.2(3) . . . . ?
O9 P3 C9 C10 -62.0(3) . . . . ?
O7 P3 C9 C10 172.1(2) . . . . ?
O8 P3 C9 C10 56.0(3) . . . . ?
P3 C9 C10 C12 95.3(4) . . . . ?
P3 C9 C10 C11 -85.7(4) . . . . ?
C12 C10 C11 C12 0.0(7) . . . 2_566 ?
C9 C10 C11 C12 -179.0(4) . . . 2_566 ?
C11 C10 C12 C11 0.0(6) . . . 2_566 ?
C9 C10 C12 C11 179.0(4) . . . 2_566 ?
O3 P1 O1 Tb1 -60.4(3) . . . . ?
O2 P1 O1 Tb1 61.4(3) . . . . ?
C1 P1 O1 Tb1 173.5(2) . . . . ?
O5 Tb1 O1 P1 -79.1(2) 1_564 . . . ?
O3 Tb1 O1 P1 15.1(2) 2_675 . . . ?
O6 Tb1 O1 P1 -178.9(2) 2_576 . . . ?
O7 Tb1 O1 P1 97.7(2) . . . . ?
O1 P1 O3 Tb1 121.2(2) . . . 2_675 ?
O2 P1 O3 Tb1 -1.2(3) . . . 2_675 ?
C1 P1 O3 Tb1 -113.7(3) . . . 2_675 ?
O6 P2 O5 Tb1 136.4(4) . . . 1_546 ?
O4 P2 O5 Tb1 -99.3(5) . . . 1_546 ?
C6 P2 O5 Tb1 13.3(5) . . . 1_546 ?
O5 P2 O6 Tb1 4.2(2) . . . 2_576 ?
O4 P2 O6 Tb1 -119.96(19) . . . 2_576 ?
C6 P2 O6 Tb1 125.5(2) . . . 2_576 ?
O9 P3 O7 Tb1 119.9(2) . . . . ?
O8 P3 O7 Tb1 -3.5(3) . . . . ?
C9 P3 O7 Tb1 -117.6(2) . . . . ?
O3 Tb1 O7 P3 180.0(2) 2_675 . . . ?
O1 Tb1 O7 P3 90.3(2) . . . . ?
O9 Tb1 O7 P3 -91.5(2) 2_575 . . . ?
O6 Tb1 O7 P3 -4.0(2) 2_576 . . . ?
O7 P3 O9 Tb1 -51.9(3) . . . 2_575 ?
O8 P3 O9 Tb1 70.7(3) . . . 2_575 ?
C9 P3 O9 Tb1 -174.3(3) . . . 2_575 ?
