#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:36:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230541 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/73/7057328.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_7057328
loop_
_publ_author_name
'Tong, Wen-Quan'
'Liu, Ting-Ting'
'Li, Gao-Peng'
'Liang, Ji-Ye'
'Hou, Lei'
'Wang, Yao-Yu'
_publ_section_title
;
 Three new super water-stable lanthanide--organic frameworks for
 luminescence sensing and magnetic properties
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9221
_journal_paper_doi               10.1039/C8NJ00348C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C14 H13 N2 O11 Tb'
_chemical_formula_weight         544.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-05 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                106.537(2)
_cell_angle_beta                 101.239(2)
_cell_angle_gamma                100.824(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5917(10)
_cell_length_b                   9.9747(13)
_cell_length_c                   11.7640(15)
_cell_measurement_reflns_used    4298
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.83
_cell_volume                     809.08(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4291
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  0.6408
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3063
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0402P)²+1.9939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3004
_reflns_number_total             3063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00348c2.cif
_cod_data_source_block           1-Tb
_cod_depositor_comments
'Adding full bibliography for 7057326--7057328.cif.'
_cod_database_code               7057328
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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
Tb1 Tb 0.32177(2) -0.11874(2) 0.26578(2) 0.01782(9) Uani 1 1 d . .
O2 O -0.0834(4) 0.0497(4) -0.1572(3) 0.0272(7) Uani 1 1 d . .
N1 N 0.4326(5) 0.3750(4) 0.0885(3) 0.0220(7) Uani 1 1 d . .
O7 O 0.9498(6) 0.7194(4) 0.7116(3) 0.0340(8) Uani 1 1 d D .
H7 H 0.9893 0.8026 0.7597 0.051 Uiso 1 1 calc R U
O8 O 1.0099(5) 0.8229(3) 0.5753(3) 0.0313(7) Uani 1 1 d . .
O1 O 0.1510(5) -0.0453(3) -0.1167(3) 0.0282(7) Uani 1 1 d . .
O6 O 0.4058(5) 0.1154(3) 0.3914(3) 0.0337(8) Uani 1 1 d . .
O5 O 0.6036(5) 0.2027(4) 0.5743(3) 0.0350(8) Uani 1 1 d . .
O3 O 0.4571(5) 0.6797(4) 0.1863(4) 0.0368(8) Uani 1 1 d . .
O4 O 0.1562(5) 0.6270(4) 0.1704(3) 0.0342(8) Uani 1 1 d . .
O11 O 0.0716(6) -0.1070(4) 0.3682(4) 0.0389(9) Uani 1 1 d . .
H11A H 0.0844 -0.1506 0.4205 0.058 Uiso 1 1 d R U
H11B H 0.0766 -0.0190 0.4045 0.058 Uiso 1 1 d R U
N2 N 0.3758(5) 0.2333(4) 0.0219(3) 0.0209(7) Uani 1 1 d . .
O9 O 0.3833(6) -0.0931(5) 0.0818(4) 0.0457(11) Uani 1 1 d . .
H9A H 0.3030 -0.0741 0.0317 0.055 Uiso 1 1 d R U
H9B H 0.4857 -0.1029 0.0660 0.055 Uiso 1 1 d R U
C1 C 0.0774(6) 0.0588(4) -0.1023(4) 0.0195(8) Uani 1 1 d . .
C5 C 0.2992(7) 0.5901(5) 0.1557(4) 0.0291(10) Uani 1 1 d . .
C3 C 0.1276(6) 0.3265(5) 0.0285(4) 0.0240(9) Uani 1 1 d . .
H3 H 0.0054 0.3336 0.0156 0.029 Uiso 1 1 calc R U
C2 C 0.1904(6) 0.2046(5) -0.0164(4) 0.0199(8) Uani 1 1 d . .
C12 C 0.5824(6) 0.3348(5) 0.3208(4) 0.0237(9) Uani 1 1 d . .
H12 H 0.5025 0.2522 0.2603 0.028 Uiso 1 1 calc R U
C6 C 0.6289(6) 0.4384(5) 0.1543(4) 0.0249(9) Uani 1 1 d . .
H6A H 0.6684 0.5339 0.1483 0.030 Uiso 1 1 calc R U
H6B H 0.7028 0.3788 0.1162 0.030 Uiso 1 1 calc R U
O10 O 0.6589(5) -0.0470(5) 0.3113(4) 0.0492(11) Uani 1 1 d . .
H10A H 0.7236 -0.0024 0.3850 0.059 Uiso 1 1 d R U
H10B H 0.7121 -0.0666 0.2536 0.059 Uiso 1 1 d R U
C9 C 0.8110(6) 0.5835(4) 0.5030(4) 0.0215(8) Uani 1 1 d . .
C11 C 0.6207(6) 0.3418(4) 0.4429(4) 0.0201(8) Uani 1 1 d . .
C14 C 0.9320(6) 0.7205(5) 0.5995(4) 0.0231(9) Uani 1 1 d D .
C7 C 0.6628(6) 0.4505(5) 0.2887(4) 0.0225(9) Uani 1 1 d . .
C8 C 0.7758(6) 0.5766(5) 0.3798(4) 0.0236(9) Uani 1 1 d . .
H8 H 0.8274 0.6557 0.3591 0.028 Uiso 1 1 calc R U
C4 C 0.2859(7) 0.4339(5) 0.0961(4) 0.0244(9) Uani 1 1 d . .
C13 C 0.5381(6) 0.2108(4) 0.4727(4) 0.0212(8) Uani 1 1 d . .
C10 C 0.7339(6) 0.4655(5) 0.5348(4) 0.0212(8) Uani 1 1 d . .
H10 H 0.7584 0.4699 0.6166 0.025 Uiso 1 1 calc R U
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'
N N 0.0061 0.0033 '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'
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
O6 Tb1 O5 92.87(13) . 2_656
O6 Tb1 O2 84.40(12) . 2
O5 Tb1 O2 142.51(13) 2_656 2
O6 Tb1 O9 101.48(15) . .
O5 Tb1 O9 147.23(13) 2_656 .
O2 Tb1 O9 68.93(12) 2 .
O6 Tb1 O4 160.97(14) . 1_545
O5 Tb1 O4 79.12(13) 2_656 1_545
O2 Tb1 O4 91.50(12) 2 1_545
O9 Tb1 O4 94.29(15) . 1_545
O6 Tb1 O10 75.02(14) . .
O5 Tb1 O10 80.34(15) 2_656 .
O2 Tb1 O10 133.83(14) 2 .
O9 Tb1 O10 75.27(15) . .
O4 Tb1 O10 119.83(14) 1_545 .
O6 Tb1 O11 77.42(14) . .
O5 Tb1 O11 73.68(14) 2_656 .
O2 Tb1 O11 69.22(13) 2 .
O9 Tb1 O11 138.03(13) . .
O4 Tb1 O11 83.74(13) 1_545 .
O10 Tb1 O11 140.76(15) . .
O6 Tb1 O3 141.06(13) . 1_545
O5 Tb1 O3 74.91(14) 2_656 1_545
O2 Tb1 O3 127.39(12) 2 1_545
O9 Tb1 O3 75.47(13) . 1_545
O4 Tb1 O3 53.55(12) 1_545 1_545
O10 Tb1 O3 66.61(13) . 1_545
O11 Tb1 O3 130.71(12) . 1_545
O6 Tb1 C5 164.81(14) . 1_545
O5 Tb1 C5 75.09(13) 2_656 1_545
O2 Tb1 C5 110.79(13) 2 1_545
O9 Tb1 C5 84.83(15) . 1_545
O4 Tb1 C5 26.40(14) 1_545 1_545
O10 Tb1 C5 93.57(15) . 1_545
O11 Tb1 C5 107.19(14) . 1_545
O3 Tb1 C5 27.16(14) 1_545 1_545
C1 O2 Tb1 157.0(3) . 2
N2 N1 C4 111.3(4) . .
N2 N1 C6 119.0(4) . .
C4 N1 C6 129.1(4) . .
C14 O7 H7 109.5 . .
C13 O6 Tb1 143.0(3) . .
C13 O5 Tb1 163.2(3) . 2_656
C5 O3 Tb1 90.6(3) . 1_565
C5 O4 Tb1 92.8(3) . 1_565
Tb1 O11 H11A 109.2 . .
Tb1 O11 H11B 109.5 . .
H11A O11 H11B 109.5 . .
C2 N2 N1 105.2(4) . .
Tb1 O9 H9A 120.0 . .
Tb1 O9 H9B 120.0 . .
H9A O9 H9B 120.0 . .
O2 C1 O1 124.1(4) . .
O2 C1 C2 117.1(4) . .
O1 C1 C2 118.7(4) . .
O4 C5 O3 123.0(4) . .
O4 C5 C4 118.9(5) . .
O3 C5 C4 118.1(5) . .
O4 C5 Tb1 60.8(2) . 1_565
O3 C5 Tb1 62.2(2) . 1_565
C4 C5 Tb1 179.6(4) . 1_565
C4 C3 C2 104.7(4) . .
C4 C3 H3 127.6 . .
C2 C3 H3 127.6 . .
N2 C2 C3 111.5(4) . .
N2 C2 C1 120.9(4) . .
C3 C2 C1 127.5(4) . .
C7 C12 C11 120.3(4) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
N1 C6 C7 111.4(4) . .
N1 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N1 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 108.0 . .
Tb1 O10 H10A 120.0 . .
Tb1 O10 H10B 120.1 . .
H10A O10 H10B 120.0 . .
C10 C9 C8 120.6(4) . .
C10 C9 C14 120.8(4) . .
C8 C9 C14 118.5(4) . .
C10 C11 C12 120.8(4) . .
C10 C11 C13 120.8(4) . .
C12 C11 C13 118.4(4) . .
O8 C14 O7 122.9(4) . .
O8 C14 C9 122.9(4) . .
O7 C14 C9 114.2(4) . .
C12 C7 C8 119.9(4) . .
C12 C7 C6 119.8(4) . .
C8 C7 C6 120.3(4) . .
C7 C8 C9 119.4(4) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
N1 C4 C3 107.3(4) . .
N1 C4 C5 125.4(4) . .
C3 C4 C5 127.0(4) . .
O5 C13 O6 124.0(4) . .
O5 C13 C11 118.7(4) . .
O6 C13 C11 117.4(4) . .
C11 C10 C9 119.0(4) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.270(3) .
Tb1 O5 2.285(3) 2_656
Tb1 O2 2.335(3) 2
Tb1 O9 2.374(3) .
Tb1 O4 2.430(3) 1_545
Tb1 O10 2.431(4) .
Tb1 O11 2.443(4) .
Tb1 O3 2.460(4) 1_545
Tb1 C5 2.780(5) 1_545
O2 C1 1.238(5) .
O2 Tb1 2.335(3) 2
N1 N2 1.344(5) .
N1 C4 1.359(6) .
N1 C6 1.462(6) .
O7 C14 1.302(5) .
O7 H7 0.8200 .
O8 C14 1.216(6) .
O1 C1 1.254(5) .
O6 C13 1.256(5) .
O5 C13 1.233(6) .
O5 Tb1 2.285(3) 2_656
O3 C5 1.269(6) .
O3 Tb1 2.460(4) 1_565
O4 C5 1.237(6) .
O4 Tb1 2.430(3) 1_565
O11 H11A 0.8501 .
O11 H11B 0.8499 .
N2 C2 1.339(6) .
O9 H9A 0.8500 .
O9 H9B 0.8501 .
C1 C2 1.493(6) .
C5 C4 1.491(6) .
C5 Tb1 2.780(5) 1_565
C3 C4 1.372(6) .
C3 C2 1.391(6) .
C3 H3 0.9300 .
C12 C7 1.385(6) .
C12 C11 1.387(6) .
C12 H12 0.9300 .
C6 C7 1.517(6) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
O10 H10A 0.8500 .
O10 H10B 0.8500 .
C9 C10 1.395(6) .
C9 C8 1.400(6) .
C9 C14 1.496(6) .
C11 C10 1.382(6) .
C11 C13 1.505(6) .
C7 C8 1.392(6) .
C8 H8 0.9300 .
C10 H10 0.9300 .
