#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:55:22 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/14/7241457.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_7241457
loop_
_publ_author_name
'Wang, Jinzeng'
'Suffren, Yan'
'Daiguebonne, Carole'
'Bernot, Kevin'
'Calvez, Guillaume'
'Freslon, Stéphane'
'Guillou, Olivier'
_publ_section_title
;
 Lanthanide-based molecular alloys with hydroxyterephthalate: a versatile
 system
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              100
_journal_page_last               118
_journal_paper_doi               10.1039/D0CE00947D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C16 H17 O14 Tb'
_chemical_formula_weight         592.21
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2020-09-09T14:59:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-09-16 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.254(3)
_cell_angle_beta                 107.794(3)
_cell_angle_gamma                90.967(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4609(8)
_cell_length_b                   10.3877(9)
_cell_length_c                   11.0504(8)
_cell_measurement_reflns_used    9043
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     921.44(13)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      0.00829
_diffrn_orient_matrix_UB_12      -0.103494
_diffrn_orient_matrix_UB_13      -0.025263
_diffrn_orient_matrix_UB_21      0.105369
_diffrn_orient_matrix_UB_22      0.030294
_diffrn_orient_matrix_UB_23      0.069789
_diffrn_orient_matrix_UB_31      -0.039024
_diffrn_orient_matrix_UB_32      0.00648
_diffrn_orient_matrix_UB_33      0.076572
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.918
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0023P)²+2.5880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0
_reflns_number_gt                4057
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00947d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7241457--7241462.cif.'
_cod_database_code               7241457
_shelx_shelxl_version_number     2017/1
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.42123(2) 0.56120(2) 0.67932(2) 0.00885(5) Uani 1 1 d . . . . .
O1 O -0.1902(3) -0.1258(3) 0.7638(3) 0.0236(5) Uani 1 1 d . . . . .
H1A H -0.20294 -0.18596 0.793253 0.035 Uiso 1 1 calc R U . . .
O2 O 0.0506(3) -0.1188(3) 0.8788(3) 0.0252(6) Uani 1 1 d . . . . .
O3 O 0.0441(3) 0.3178(3) 0.5029(3) 0.0189(5) Uani 1 1 d . . . . .
O4 O 0.2639(2) 0.3897(2) 0.6819(3) 0.0161(5) Uani 1 1 d . . . . .
O5 O 0.5921(2) 0.4716(2) 0.8304(2) 0.0161(5) Uani 1 1 d . . . . .
O6 O 0.7047(2) 0.6224(2) 0.7834(2) 0.0123(4) Uani 1 1 d . . . . .
O7 O 0.5028(2) 0.6356(2) 0.4853(3) 0.0159(5) Uani 1 1 d . . . . .
O8 O 0.4702(3) 0.7855(3) 0.6831(3) 0.0198(5) Uani 1 1 d . . . . .
O9 O 0.3214(3) 0.2865(3) 0.8558(3) 0.0355(7) Uani 1 1 d . . . . .
O10 O 0.7487(6) 0.3418(7) 0.9659(7) 0.0354(14) Uani 0.5 1 d . . P . .
O11 O 0.4704(9) 1.0479(6) 0.7536(7) 0.0439(18) Uani 0.5 1 d . . P . .
O12 O 0.4654(3) 0.7224(3) 0.9213(3) 0.0266(6) Uani 1 1 d . . . . .
O13 O 0.2032(3) 0.6776(3) 0.7055(3) 0.0213(5) Uani 1 1 d . . . . .
O14 O 0.2200(2) 0.4868(2) 0.4586(2) 0.0134(4) Uani 1 1 d . . . . .
C1 C -0.1115(4) 0.0522(4) 0.6536(4) 0.0217(7) Uani 1 1 d . . . . .
H1 H -0.212461 0.002573 0.611918 0.026 Uiso 1 1 calc R U . . .
C2 C -0.0667(4) 0.1458(4) 0.6076(4) 0.0204(7) Uani 1 1 d . . . . .
H2 H -0.136848 0.157127 0.531846 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0793(3) 0.2235(3) 0.6704(3) 0.0123(6) Uani 1 1 d . . . . .
C4 C 0.1802(4) 0.2068(4) 0.7837(4) 0.0167(6) Uani 1 1 d . . . . .
C5 C 0.1390(4) 0.1087(4) 0.8261(4) 0.0189(7) Uani 1 1 d . . . . .
H5 H 0.210304 0.094194 0.899 0.023 Uiso 1 1 calc R U . . .
C6 C -0.0072(4) 0.0314(3) 0.7617(3) 0.0145(6) Uani 1 1 d . . . . .
C7 C -0.0440(4) -0.0768(3) 0.8077(3) 0.0158(6) Uani 1 1 d . . . . .
C8 C 0.1286(3) 0.3167(3) 0.6131(3) 0.0127(6) Uani 1 1 d . . . . .
C9 C 0.8609(4) 0.5182(3) 0.9230(3) 0.0134(6) Uani 1 1 d . . . . .
C10 C 0.9933(4) 0.5964(4) 0.9420(4) 0.0174(6) Uani 1 1 d . . . . .
H10 H 0.988855 0.661934 0.902298 0.021 Uiso 1 1 calc R U . . .
C11 C 0.8670(4) 0.4209(4) 0.9809(4) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.7125(3) 0.5384(3) 0.8421(3) 0.0123(6) Uani 1 1 d . . . . .
C13 C 0.4933(3) 0.8843(3) 0.5312(3) 0.0116(6) Uani 1 1 d . . . . .
C14 C 0.5083(4) 0.8633(3) 0.4035(4) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.513936 0.769539 0.337508 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4848(4) 1.0219(3) 0.6292(4) 0.0181(7) Uani 1 1 d . . . . .
C16 C 0.4895(3) 0.7610(3) 0.5676(4) 0.0128(6) Uani 1 1 d . . . . .
OW1 O 0.3666(6) 0.9709(6) 0.0287(6) 0.0849(15) 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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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
O4 Tb1 O8 150.78(9) . . ?
O4 Tb1 O12 92.61(10) . . ?
O8 Tb1 O12 78.53(9) . . ?
O4 Tb1 O14 78.23(8) . . ?
O8 Tb1 O14 88.93(8) . . ?
O12 Tb1 O14 136.09(8) . . ?
O4 Tb1 O7 86.92(8) . 2_666 ?
O8 Tb1 O7 115.65(8) . 2_666 ?
O12 Tb1 O7 146.73(8) . 2_666 ?
O14 Tb1 O7 76.31(8) . 2_666 ?
O4 Tb1 O13 77.25(9) . . ?
O8 Tb1 O13 73.56(9) . . ?
O12 Tb1 O13 69.22(8) . . ?
O14 Tb1 O13 66.87(8) . . ?
O7 Tb1 O13 142.07(8) 2_666 . ?
O4 Tb1 O5 76.23(8) . . ?
O8 Tb1 O5 125.11(8) . . ?
O12 Tb1 O5 71.10(8) . . ?
O14 Tb1 O5 143.38(8) . . ?
O7 Tb1 O5 76.52(8) 2_666 . ?
O13 Tb1 O5 130.51(8) . . ?
O4 Tb1 O6 128.39(7) . . ?
O8 Tb1 O6 77.22(8) . . ?
O12 Tb1 O6 77.45(8) . . ?
O14 Tb1 O6 140.58(7) . . ?
O7 Tb1 O6 76.95(7) 2_666 . ?
O13 Tb1 O6 139.10(8) . . ?
O5 Tb1 O6 52.49(7) . . ?
O4 Tb1 O7 141.14(7) . . ?
O8 Tb1 O7 48.61(7) . . ?
O12 Tb1 O7 124.63(9) . . ?
O14 Tb1 O7 67.37(7) . . ?
O7 Tb1 O7 68.29(8) 2_666 . ?
O13 Tb1 O7 103.88(7) . . ?
O5 Tb1 O7 122.80(7) . . ?
O6 Tb1 O7 76.06(7) . . ?
O4 Tb1 C12 102.02(8) . . ?
O8 Tb1 C12 101.82(9) . . ?
O12 Tb1 C12 72.95(9) . . ?
O14 Tb1 C12 150.88(8) . . ?
O7 Tb1 C12 74.64(8) 2_666 . ?
O13 Tb1 C12 142.06(8) . . ?
O5 Tb1 C12 26.00(8) . . ?
O6 Tb1 C12 26.50(8) . . ?
O7 Tb1 C12 99.63(8) . . ?
O4 Tb1 C16 153.04(8) . . ?
O8 Tb1 C16 23.84(9) . . ?
O12 Tb1 C16 101.81(10) . . ?
O14 Tb1 C16 75.58(8) . . ?
O7 Tb1 C16 92.99(8) 2_666 . ?
O13 Tb1 C16 86.65(9) . . ?
O5 Tb1 C16 129.94(8) . . ?
O6 Tb1 C16 77.46(7) . . ?
O7 Tb1 C16 24.95(8) . . ?
C12 Tb1 C16 103.94(9) . . ?
C7 O1 H1A 109.5 . . ?
C8 O4 Tb1 139.3(2) . . ?
C12 O5 Tb1 95.99(18) . . ?
C12 O6 Tb1 92.21(18) . . ?
C16 O7 Tb1 163.4(2) . 2_666 ?
C16 O7 Tb1 82.74(18) . . ?
Tb1 O7 Tb1 111.71(8) 2_666 . ?
C16 O8 Tb1 107.37(19) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 C8 120.4(3) . . ?
C4 C3 C8 121.1(3) . . ?
O9 C4 C5 117.8(3) . . ?
O9 C4 C3 121.3(3) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 C7 117.6(3) . . ?
C1 C6 C7 122.4(3) . . ?
O2 C7 O1 121.9(3) . . ?
O2 C7 C6 123.7(3) . . ?
O1 C7 C6 114.4(3) . . ?
O3 C8 O4 123.2(3) . . ?
O3 C8 C3 120.7(3) . . ?
O4 C8 C3 116.1(3) . . ?
C10 C9 C11 120.0(3) . . ?
C10 C9 C12 120.1(3) . . ?
C11 C9 C12 119.9(3) . . ?
C9 C10 C11 120.5(3) . 2_767 ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 2_767 . ?
O10 C11 C10 116.6(4) . 2_767 ?
O10 C11 C9 123.8(4) . . ?
C10 C11 C9 119.6(3) 2_767 . ?
O5 C12 O6 119.3(3) . . ?
O5 C12 C9 119.9(3) . . ?
O6 C12 C9 120.9(3) . . ?
O5 C12 Tb1 58.01(15) . . ?
O6 C12 Tb1 61.29(15) . . ?
C9 C12 Tb1 177.0(2) . . ?
C14 C13 C15 120.2(3) . . ?
C14 C13 C16 120.6(3) . . ?
C15 C13 C16 119.2(3) . . ?
C13 C14 C15 120.7(3) . 2_676 ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 2_676 . ?
O11 C15 C14 118.4(4) . 2_676 ?
O11 C15 C13 122.5(4) . . ?
C14 C15 C13 119.1(3) 2_676 . ?
O8 C16 O7 120.5(3) . . ?
O8 C16 C13 117.7(3) . . ?
O7 C16 C13 121.8(3) . . ?
O8 C16 Tb1 48.79(15) . . ?
O7 C16 Tb1 72.31(17) . . ?
C13 C16 Tb1 163.6(2) . . ?
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 O4 2.318(2) . ?
Tb1 O8 2.349(2) . ?
Tb1 O12 2.366(3) . ?
Tb1 O14 2.382(2) . ?
Tb1 O7 2.384(2) 2_666 ?
Tb1 O13 2.440(2) . ?
Tb1 O5 2.448(2) . ?
Tb1 O6 2.520(2) . ?
Tb1 O7 2.862(2) . ?
Tb1 C12 2.871(3) . ?
Tb1 C16 2.980(3) . ?
O1 C7 1.328(4) . ?
O1 H1A 0.84 . ?
O2 C7 1.218(4) . ?
O3 C8 1.241(4) . ?
O4 C8 1.293(4) . ?
O5 C12 1.266(4) . ?
O6 C12 1.282(4) . ?
O7 C16 1.267(4) . ?
O8 C16 1.262(4) . ?
O9 C4 1.361(4) . ?
O10 C11 1.301(6) . ?
O11 C15 1.335(7) . ?
C1 C2 1.386(5) . ?
C1 C6 1.398(5) . ?
C1 H1 0.95 . ?
C2 C3 1.392(4) . ?
C2 H2 0.95 . ?
C3 C4 1.403(4) . ?
C3 C8 1.499(4) . ?
C4 C5 1.384(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.95 . ?
C6 C7 1.493(4) . ?
C9 C10 1.390(4) . ?
C9 C11 1.403(4) . ?
C9 C12 1.489(4) . ?
C10 C11 1.398(4) 2_767 ?
C10 H10 0.95 . ?
C13 C14 1.386(5) . ?
C13 C15 1.400(4) . ?
C13 C16 1.499(4) . ?
C14 C15 1.390(4) 2_676 ?
C14 H14 0.95 . ?
