#------------------------------------------------------------------------------
#$Date: 2019-11-24 02:45:06 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/65/7236577.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_7236577
loop_
_publ_author_name
'Ji, Guanfeng'
'Liu, Jingjuan'
'Gao, Xuechuan'
'Sun, Wei'
'Wang, JinZeng'
'Zhao, Shenglu'
'Liu, ZhiLiang'
_publ_section_title
;
 A luminescent lanthanide MOF for selectively and ultra-high sensitively
 detecting Pb2+ ions in aqueous solution
;
_journal_issue                   21
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10200
_journal_paper_doi               10.1039/C7TA02439H
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C8 H13 N0 Na0 O10 Tb'
_chemical_formula_weight         428.10
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-17 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.4720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.7011(9)
_cell_length_b                   10.5118(5)
_cell_length_c                   17.6789(8)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      3.03
_cell_volume                     3492.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28194
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    4.083
_exptl_absorpt_correction_T_max  0.6856
_exptl_absorpt_correction_T_min  0.4956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0230
_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)+(0.0495P)²+13.3205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                2931
_reflns_number_total             3084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ta02439h2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7236577
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O7 O 0.68330(18) 0.7428(3) 0.55883(18) 0.0393(7) Uani 1 1 d .
H7A H 0.6568 0.8025 0.5340 0.047 Uiso 1 1 d R
H7B H 0.6923 0.6841 0.5301 0.047 Uiso 1 1 d R
O1 O 0.79404(17) 0.5788(3) 0.65357(19) 0.0377(7) Uani 1 1 d .
H1A H 0.7845 0.5573 0.6051 0.045 Uiso 1 1 d R
H1B H 0.8278 0.5382 0.6859 0.045 Uiso 1 1 d R
Tb1 Tb 0.772835(10) 0.792953(16) 0.684399(10) 0.02461(10) Uani 1 1 d .
O2 O 0.78924(17) 0.8875(3) 0.81614(16) 0.0332(6) Uani 1 1 d .
C3 C 0.8351(2) 0.8883(4) 1.0648(2) 0.0267(8) Uani 1 1 d .
C4 C 0.8128(2) 0.7871(3) 0.8538(2) 0.0261(8) Uani 1 1 d .
O3 O 0.8190(2) 0.6885(3) 0.81617(18) 0.0376(7) Uani 1 1 d .
O4 O 0.89747(18) 0.5622(3) 1.10790(18) 0.0398(7) Uani 1 1 d .
C11 C 0.8592(2) 0.7761(4) 1.1054(2) 0.0287(9) Uani 1 1 d .
H11 H 0.8667 0.7721 1.1599 0.034 Uiso 1 1 calc R
C12 C 0.8318(2) 0.7840(3) 0.9423(2) 0.0239(8) Uani 1 1 d .
C16 C 0.8574(2) 0.6728(4) 0.9845(2) 0.0290(8) Uani 1 1 d .
H16 H 0.8646 0.6003 0.9577 0.035 Uiso 1 1 calc R
C21 C 0.8218(2) 0.8924(4) 0.9828(2) 0.0260(8) Uani 1 1 d .
H21 H 0.8062 0.9675 0.9552 0.031 Uiso 1 1 calc R
O5 O 0.67451(18) 0.9348(3) 0.66454(19) 0.0439(8) Uani 1 1 d .
H5A H 0.6768 0.9919 0.6993 0.053 Uiso 1 1 d R
H5B H 0.6508 0.9544 0.6174 0.053 Uiso 1 1 d R
C32 C 0.8720(2) 0.6703(4) 1.0651(2) 0.0287(8) Uani 1 1 d .
O6 O 0.80889(18) 1.1099(3) 1.07344(17) 0.0387(7) Uani 1 1 d .
O8 O 0.8157(2) 0.9916(3) 1.17621(18) 0.0416(8) Uani 1 1 d .
C36 C 0.8200(2) 1.0028(4) 1.1063(2) 0.0280(8) Uani 1 1 d .
O9 O 0.8998(2) 0.7719(4) 0.7185(3) 0.0612(11) Uani 1 1 d .
H9B H 0.9202 0.7684 0.7682 0.073 Uiso 1 1 d R
H9C H 0.9193 0.8278 0.6971 0.073 Uiso 1 1 d R
O10 O 0.67782(16) 0.6782(3) 0.71125(18) 0.0344(6) Uiso 1 1 d .
H10A H 0.6436 0.6542 0.6621 0.052 Uiso 1 1 d R
H10C H 0.6965 0.6032 0.7413 0.052 Uiso 1 1 d R
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'
Na Na 0.0362 0.0249 '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
O1 Tb1 O5 138.36(11) . .
O1 Tb1 O10 76.71(10) . .
O5 Tb1 O10 72.24(11) . .
O1 Tb1 O9 74.31(13) . .
O5 Tb1 O9 146.44(13) . .
O10 Tb1 O9 136.26(12) . .
O1 Tb1 O8 140.97(11) . 6_575
O5 Tb1 O8 72.02(12) . 6_575
O10 Tb1 O8 141.89(11) . 6_575
O9 Tb1 O8 75.32(13) . 6_575
O1 Tb1 O7 73.53(11) . .
O5 Tb1 O7 70.62(11) . .
O10 Tb1 O7 71.14(11) . .
O9 Tb1 O7 128.46(14) . .
O8 Tb1 O7 108.38(11) 6_575 .
O1 Tb1 O2 127.98(10) . .
O5 Tb1 O2 75.95(10) . .
O10 Tb1 O2 84.50(10) . .
O9 Tb1 O2 88.21(14) . .
O8 Tb1 O2 74.44(9) 6_575 .
O7 Tb1 O2 143.19(11) . .
O1 Tb1 O3 75.94(10) . .
O5 Tb1 O3 117.79(12) . .
O10 Tb1 O3 71.30(11) . .
O9 Tb1 O3 70.36(14) . .
O8 Tb1 O3 115.48(10) 6_575 .
O7 Tb1 O3 135.81(11) . .
O2 Tb1 O3 52.06(10) . .
O1 Tb1 O6 95.50(10) . 6_575
O5 Tb1 O6 92.23(12) . 6_575
O10 Tb1 O6 141.88(10) . 6_575
O9 Tb1 O6 73.38(13) . 6_575
O8 Tb1 O6 52.24(9) 6_575 6_575
O7 Tb1 O6 70.87(11) . 6_575
O2 Tb1 O6 126.21(10) . 6_575
O3 Tb1 O6 143.72(12) . 6_575
O1 Tb1 C36 119.68(11) . 6_575
O5 Tb1 C36 80.01(12) . 6_575
O10 Tb1 C36 149.68(11) . 6_575
O9 Tb1 C36 74.03(13) . 6_575
O8 Tb1 C36 26.26(10) 6_575 6_575
O7 Tb1 C36 88.50(11) . 6_575
O2 Tb1 C36 100.64(10) . 6_575
O3 Tb1 C36 134.79(11) . 6_575
O6 Tb1 C36 26.06(10) 6_575 6_575
C4 O2 Tb1 94.9(2) . .
C11 C3 C21 119.5(4) . .
C11 C3 C36 121.4(3) . .
C21 C3 C36 119.1(3) . .
O3 C4 O2 119.3(4) . .
O3 C4 C12 120.1(3) . .
O2 C4 C12 120.5(3) . .
C4 O3 Tb1 93.7(2) . .
C32 C11 C3 120.2(4) . .
C21 C12 C16 119.6(4) . .
C21 C12 C4 119.4(3) . .
C16 C12 C4 121.0(3) . .
C32 C16 C12 120.1(4) . .
C12 C21 C3 119.9(4) . .
C16 C32 O4 121.1(4) . .
C16 C32 C11 120.5(4) . .
O4 C32 C11 118.3(4) . .
C36 O6 Tb1 93.1(2) . 6_576
C36 O8 Tb1 95.6(2) . 6_576
O6 C36 O8 118.7(3) . .
O6 C36 C3 122.1(3) . .
O8 C36 C3 119.2(3) . .
O6 C36 Tb1 60.8(2) . 6_576
O8 C36 Tb1 58.2(2) . 6_576
C3 C36 Tb1 172.3(3) . 6_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 Tb1 2.443(3) .
O1 Tb1 2.383(3) .
Tb1 O5 2.385(3) .
Tb1 O10 2.391(3) .
Tb1 O9 2.402(4) .
Tb1 O8 2.437(3) 6_575
Tb1 O2 2.463(3) .
Tb1 O3 2.488(3) .
Tb1 O6 2.496(3) 6_575
Tb1 C36 2.855(4) 6_575
O2 C4 1.260(5) .
C3 C11 1.388(6) .
C3 C21 1.394(5) .
C3 C36 1.486(5) .
C4 O3 1.257(5) .
C4 C12 1.495(6) .
O4 C32 1.374(5) .
C11 C32 1.385(6) .
C12 C21 1.392(5) .
C12 C16 1.397(6) .
C16 C32 1.367(6) .
O6 C36 1.256(5) .
O6 Tb1 2.496(3) 6_576
O8 C36 1.269(5) .
O8 Tb1 2.437(3) 6_576
C36 Tb1 2.855(4) 6_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_4
O1 Tb1 O2 C4 1.9(3) . .
O5 Tb1 O2 C4 143.4(3) . .
O10 Tb1 O2 C4 70.3(3) . .
O9 Tb1 O2 C4 -66.5(3) . .
O8 Tb1 O2 C4 -141.7(3) 6_575 .
O7 Tb1 O2 C4 118.2(3) . .
O3 Tb1 O2 C4 -0.2(2) . .
O6 Tb1 O2 C4 -134.3(2) 6_575 .
C36 Tb1 O2 C4 -139.9(3) 6_575 .
Tb1 O2 C4 O3 0.3(4) . .
Tb1 O2 C4 C12 -178.5(3) . .
O2 C4 O3 Tb1 -0.3(4) . .
C12 C4 O3 Tb1 178.5(3) . .
O1 Tb1 O3 C4 -178.1(3) . .
O5 Tb1 O3 C4 -40.5(3) . .
O10 Tb1 O3 C4 -97.6(3) . .
O9 Tb1 O3 C4 103.8(3) . .
O8 Tb1 O3 C4 41.8(3) 6_575 .
O7 Tb1 O3 C4 -130.7(2) . .
O2 Tb1 O3 C4 0.2(2) . .
O6 Tb1 O3 C4 101.9(3) 6_575 .
C36 Tb1 O3 C4 63.8(3) 6_575 .
C21 C3 C11 C32 2.1(6) . .
C36 C3 C11 C32 179.1(4) . .
O3 C4 C12 C21 -177.3(4) . .
O2 C4 C12 C21 1.5(6) . .
O3 C4 C12 C16 0.7(6) . .
O2 C4 C12 C16 179.5(4) . .
C21 C12 C16 C32 0.5(6) . .
C4 C12 C16 C32 -177.5(4) . .
C16 C12 C21 C3 -2.0(6) . .
C4 C12 C21 C3 176.0(4) . .
C11 C3 C21 C12 0.7(6) . .
C36 C3 C21 C12 -176.4(4) . .
C12 C16 C32 O4 -179.7(4) . .
C12 C16 C32 C11 2.3(6) . .
C3 C11 C32 C16 -3.6(6) . .
C3 C11 C32 O4 178.3(4) . .
Tb1 O6 C36 O8 -6.0(4) 6_576 .
Tb1 O6 C36 C3 171.7(3) 6_576 .
Tb1 O8 C36 O6 6.1(4) 6_576 .
Tb1 O8 C36 C3 -171.6(3) 6_576 .
C11 C3 C36 O6 168.8(4) . .
C21 C3 C36 O6 -14.2(6) . .
C11 C3 C36 O8 -13.5(6) . .
C21 C3 C36 O8 163.5(4) . .
C11 C3 C36 Tb1 -81(2) . 6_576
C21 C3 C36 Tb1 95.6(19) . 6_576
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
_platon_squeeze_void_content
1 0.000 -0.033 -0.001 572 43 ' '
2 0.500 -0.032 -0.008 572 43 ' '
