#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:24:06 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348283.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_4348283
loop_
_publ_author_name
'Meng, Xing'
'Song, Shu-Yan'
'Song, Xue-Zhi'
'Zhu, Min'
'Zhao, Shu-Na'
'Wu, Lan-Lan'
'Zhang, Hong-Jie'
_publ_section_title
;
 A Eu/Tb-codoped coordination polymer luminescent thermometer
;
_journal_issue                   10
_journal_name_full               'Inorg. Chem. Front.'
_journal_page_first              757
_journal_paper_doi               10.1039/C4QI00122B
_journal_volume                  1
_journal_year                    2014
_chemical_formula_moiety         'C40 H36 Cl N6 O17 Tb'
_chemical_formula_sum            'C40 H36 Cl N6 O17 Tb'
_chemical_formula_weight         1067.12
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.160(5)
_cell_length_b                   15.160(5)
_cell_length_c                   23.388(5)
_cell_measurement_reflns_used    15638
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.60
_cell_volume                     5375(3)
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15638
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2638
_reflns_number_gt                1341
_reflns_number_total             2446
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4qi00122b2.cif
_cod_data_source_block           Tb
_cod_database_code               4348283
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Tb1 Tb 0.5000 0.0000 0.2500 0.0593(5) Uani 1 4 d S
Cl1 Cl 0.5000 0.5000 0.3515(3) 0.0668(14) Uani 1 4 d S
N1 N 0.7239(5) 0.3345(6) 0.3499(4) 0.058(2) Uani 1 1 d .
C3 C 0.7133(7) 0.1669(7) 0.3055(4) 0.059(3) Uani 1 1 d .
C7 C 0.7258(7) 0.4187(6) 0.4407(4) 0.055(2) Uani 1 1 d .
C6 C 0.7272(7) 0.4233(7) 0.3767(5) 0.068(3) Uani 1 1 d .
H6A H 0.6771 0.4577 0.3636 0.081 Uiso 1 1 calc R
H6B H 0.7804 0.4533 0.3644 0.081 Uiso 1 1 calc R
O1 O 0.4768(7) 0.0667(6) 0.3453(4) 0.123(4) Uani 1 1 d .
C2 C 0.6500(7) 0.3059(8) 0.3249(5) 0.071(3) Uani 1 1 d .
H2 H 0.6019 0.3437 0.3222 0.085 Uiso 1 1 calc R
C1 C 0.6432(7) 0.2220(7) 0.3029(4) 0.063(3) Uani 1 1 d .
H1 H 0.5907 0.2032 0.2864 0.076 Uiso 1 1 calc R
C9 C 0.6483(7) 0.4075(6) 0.4701(4) 0.065(3) Uani 1 1 d .
H9 H 0.5957 0.3999 0.4502 0.079 Uiso 1 1 calc R
O3 O 0.7791(9) 0.0393(9) 0.2698(8) 0.184(7) Uani 1 1 d .
C8 C 0.7089(10) 0.0738(8) 0.2785(6) 0.079(3) Uani 1 1 d .
C5 C 0.7916(8) 0.2839(8) 0.3511(6) 0.081(4) Uani 1 1 d .
H5 H 0.8442 0.3051 0.3663 0.097 Uiso 1 1 calc R
N2 N 0.5000 0.0000 0.3725(9) 0.148(11) Uani 1 2 d S
C10 C 0.8037(8) 0.4287(9) 0.4704(5) 0.086(4) Uani 1 1 d .
H10 H 0.8564 0.4355 0.4506 0.103 Uiso 1 1 calc R
C4 C 0.7882(8) 0.1977(10) 0.3301(6) 0.094(4) Uani 1 1 d .
H4 H 0.8374 0.1614 0.3330 0.113 Uiso 1 1 calc R
O4 O 0.6400(6) 0.0481(6) 0.2647(4) 0.093(3) Uani 1 1 d .
O2 O 0.5000 0.0000 0.4244(10) 0.42(4) Uani 1 2 d S
O2W O 1.0000 0.0000 0.337(3) 0.36(4) Uani 1 4 d S
O1W O 0.716(3) 0.104(3) 0.5000 0.41(3) Uani 1 2 d S
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'
Cl Cl 0.1484 0.1585 '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
O4 Tb1 O4 162.6(5) . 2_655
O4 Tb1 O4 91.32(8) . 15
O4 Tb1 O4 91.32(8) 2_655 15
O4 Tb1 O4 91.32(8) . 16_545
O4 Tb1 O4 91.32(8) 2_655 16_545
O4 Tb1 O4 162.6(5) 15 16_545
O4 Tb1 O1 82.3(4) . .
O4 Tb1 O1 82.0(4) 2_655 .
O4 Tb1 O1 124.4(3) 15 .
O4 Tb1 O1 73.0(4) 16_545 .
O4 Tb1 O1 124.4(3) . 16_545
O4 Tb1 O1 73.0(4) 2_655 16_545
O4 Tb1 O1 82.0(4) 15 16_545
O4 Tb1 O1 82.3(4) 16_545 16_545
O1 Tb1 O1 144.3(3) . 16_545
O4 Tb1 O1 73.0(4) . 15
O4 Tb1 O1 124.4(3) 2_655 15
O4 Tb1 O1 82.3(4) 15 15
O4 Tb1 O1 82.0(4) 16_545 15
O1 Tb1 O1 144.3(3) . 15
O1 Tb1 O1 51.4(5) 16_545 15
O4 Tb1 O1 82.0(4) . 2_655
O4 Tb1 O1 82.3(4) 2_655 2_655
O4 Tb1 O1 73.0(4) 15 2_655
O4 Tb1 O1 124.4(3) 16_545 2_655
O1 Tb1 O1 51.4(5) . 2_655
O1 Tb1 O1 144.3(3) 16_545 2_655
O1 Tb1 O1 144.3(3) 15 2_655
O4 Tb1 N2 81.3(3) . .
O4 Tb1 N2 81.3(3) 2_655 .
O4 Tb1 N2 98.7(3) 15 .
O4 Tb1 N2 98.7(3) 16_545 .
O1 Tb1 N2 25.7(2) . .
O1 Tb1 N2 154.3(2) 16_545 .
O1 Tb1 N2 154.3(2) 15 .
O1 Tb1 N2 25.7(2) 2_655 .
O4 Tb1 N2 98.7(3) . 15
O4 Tb1 N2 98.7(3) 2_655 15
O4 Tb1 N2 81.3(3) 15 15
O4 Tb1 N2 81.3(3) 16_545 15
O1 Tb1 N2 154.3(2) . 15
O1 Tb1 N2 25.7(2) 16_545 15
O1 Tb1 N2 25.7(2) 15 15
O1 Tb1 N2 154.3(2) 2_655 15
N2 Tb1 N2 180.0 . 15
C5 N1 C2 119.1(10) . .
C5 N1 C6 120.4(9) . .
C2 N1 C6 120.5(9) . .
C1 C3 C4 117.7(11) . .
C1 C3 C8 120.7(10) . .
C4 C3 C8 121.6(11) . .
C9 C7 C10 119.7(10) . .
C9 C7 C6 121.2(9) . .
C10 C7 C6 119.1(9) . .
N1 C6 C7 112.3(8) . .
N2 O1 Tb1 95.0(9) . .
N1 C2 C1 121.8(10) . .
C3 C1 C2 119.7(10) . .
C7 C9 C9 120.1(6) . 10_556
O4 C8 O3 127.1(13) . .
O4 C8 C3 117.3(11) . .
O3 C8 C3 115.3(13) . .
N1 C5 C4 121.5(11) . .
O2 N2 O1 120.7(9) . 2_655
O2 N2 O1 120.7(9) . .
O1 N2 O1 118.6(18) 2_655 .
O2 N2 Tb1 180.000(2) . .
O1 N2 Tb1 59.3(9) 2_655 .
O1 N2 Tb1 59.3(9) . .
C7 C10 C10 120.3(6) . 10_556
C3 C4 C5 120.1(11) . .
C8 O4 Tb1 172.5(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.270(9) .
Tb1 O4 2.270(9) 2_655
Tb1 O4 2.270(9) 15
Tb1 O4 2.270(9) 16_545
Tb1 O1 2.472(9) .
Tb1 O1 2.472(9) 16_545
Tb1 O1 2.472(9) 15
Tb1 O1 2.472(9) 2_655
Tb1 N2 2.86(2) .
Tb1 N2 2.86(2) 15
N1 C5 1.281(13) .
N1 C2 1.336(13) .
N1 C6 1.485(12) .
C3 C1 1.353(14) .
C3 C4 1.356(15) .
C3 C8 1.548(15) .
C7 C9 1.370(13) .
C7 C10 1.379(15) .
C7 C6 1.500(14) .
O1 N2 1.246(14) .
C2 C1 1.375(14) .
C9 C9 1.40(2) 10_556
O3 C8 1.203(17) .
C8 O4 1.161(15) .
C5 C4 1.397(17) .
N2 O2 1.22(3) .
N2 O1 1.246(14) 2_655
C10 C10 1.38(2) 10_556
