#------------------------------------------------------------------------------
#$Date: 2021-04-09 11:26:17 +0300 (Fri, 09 Apr 2021) $
#$Revision: 264011 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561606.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_1561606
loop_
_publ_author_name
'Jin, Jing'
'Chen, Chong'
'Gao, Yan'
'Zhao, Ran'
'Wang, Xiuyan'
'Lü, Chunxin'
'Chi, Yuxian'
'Niu, Shuyun'
_publ_section_title
;
 Synthesis, structure, and luminescence property of a series of Ag--Ln
 coordination polymers with the N-heterocyclic carboxylato ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              193
_journal_page_last               201
_journal_paper_doi               10.1016/j.jssc.2016.01.001
_journal_volume                  235
_journal_year                    2016
_chemical_formula_sum            'C24 H30 Ag2 N5 O18 Tb'
_chemical_formula_weight         1051.19
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.365(3)
_cell_angle_beta                 91.549(3)
_cell_angle_gamma                100.476(2)
_cell_formula_units_Z            2
_cell_length_a                   7.4763(14)
_cell_length_b                   13.001(2)
_cell_length_c                   17.404(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1647.5(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8985
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    3.387
_exptl_absorpt_correction_T_max  0.7282
_exptl_absorpt_correction_T_min  0.7282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.437
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0502
_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)+(0.0516P)²+3.8798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                4954
_reflns_number_total             6328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-235-193.CIF
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561606
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 1.62438(5) 0.70398(3) -0.48079(2) 0.02698(12) Uani 1 1 d . . .
Ag1 Ag 1.27078(12) 0.44250(7) -0.02606(4) 0.0686(3) Uani 1 1 d . . .
Ag2 Ag 1.29096(11) 0.99178(7) -0.03785(4) 0.0651(2) Uani 1 1 d . . .
N1 N 1.3580(11) 0.4613(6) -0.1399(4) 0.0510(19) Uani 1 1 d . . .
N2 N 1.1517(12) 0.4402(6) 0.0841(4) 0.057(2) Uani 1 1 d . . .
N3 N 1.3763(10) 0.9788(6) -0.1542(4) 0.0450(17) Uani 1 1 d . . .
N4 N 1.1739(11) 0.9756(7) 0.0718(4) 0.055(2) Uani 1 1 d . . .
N5 N 0.5149(15) 0.7539(7) 0.0077(4) 0.059(2) Uani 1 1 d . . .
O1 O 1.5520(8) 0.5968(4) -0.3845(3) 0.0406(14) Uani 1 1 d . . .
O2 O 0.8830(8) 0.3582(4) 0.3330(3) 0.0439(14) Uani 1 1 d . . .
O3 O 0.9792(10) 0.5322(5) 0.3582(4) 0.065(2) Uani 1 1 d . . .
O4 O 1.6114(10) 1.0262(5) -0.4163(4) 0.0606(19) Uani 1 1 d . . .
O5 O 1.5973(9) 0.8572(4) -0.4099(3) 0.0492(15) Uani 1 1 d . . .
O6 O 0.9077(9) 0.8561(5) 0.3126(3) 0.0507(16) Uani 1 1 d . . .
O7 O 0.9568(8) 1.0311(5) 0.3407(3) 0.0496(15) Uani 1 1 d . . .
O8 O 1.8730(8) 0.7595(4) -0.3840(3) 0.0439(14) Uani 1 1 d . . .
H8A H 1.9567 0.7235 -0.3818 0.053 Uiso 1 1 d R . .
H8B H 1.8766 0.8153 -0.3521 0.053 Uiso 1 1 d R . .
O9 O 1.2986(8) 0.6889(5) -0.4624(3) 0.0480(15) Uani 1 1 d . . .
H9A H 1.2323 0.6284 -0.4622 0.058 Uiso 1 1 d R . .
H9B H 1.2514 0.7439 -0.4564 0.058 Uiso 1 1 d R . .
O10 O 1.4972(7) 0.7892(4) -0.5777(3) 0.0399(13) Uani 1 1 d . . .
H10A H 1.5199 0.7749 -0.6250 0.048 Uiso 1 1 d R . .
H10B H 1.4291 0.8336 -0.5646 0.048 Uiso 1 1 d R . .
O11 O 1.8235(8) 0.5738(4) -0.5001(3) 0.0474(15) Uani 1 1 d . . .
H11A H 1.7795 0.5085 -0.5015 0.057 Uiso 1 1 d R . .
H11B H 1.9366 0.5939 -0.5054 0.057 Uiso 1 1 d R . .
O12 O 1.4906(8) 0.5751(4) -0.5817(3) 0.0420(14) Uani 1 1 d . . .
O13 O 1.8625(8) 0.7905(5) -0.5474(3) 0.0486(15) Uani 1 1 d . . .
H13A H 1.9503 0.7599 -0.5607 0.058 Uiso 1 1 d R . .
H13B H 1.8610 0.8522 -0.5582 0.058 Uiso 1 1 d R . .
O14 O 0.4534(17) 0.8129(8) -0.0275(6) 0.126(4) Uani 1 1 d . . .
O15 O 0.6788(14) 0.7748(7) 0.0274(5) 0.100(3) Uani 1 1 d . . .
O16 O 0.4220(13) 0.6736(7) 0.0250(5) 0.102(3) Uani 1 1 d . . .
C1 C 1.4608(10) 0.4883(5) -0.2889(4) 0.0299(16) Uani 1 1 d . . .
C2 C 1.4056(13) 0.3898(7) -0.2681(5) 0.042(2) Uani 1 1 d . . .
C3 C 1.3577(13) 0.3791(7) -0.1938(5) 0.052(2) Uani 1 1 d . . .
H3A H 1.3236 0.3115 -0.1804 0.062 Uiso 1 1 calc R . .
C4 C 1.4110(13) 0.5576(7) -0.1598(5) 0.051(2) Uani 1 1 d . . .
H4A H 1.4111 0.6160 -0.1228 0.061 Uiso 1 1 calc R . .
C5 C 1.4660(12) 0.5741(6) -0.2334(4) 0.041(2) Uani 1 1 d . . .
H5A H 1.5058 0.6421 -0.2450 0.049 Uiso 1 1 calc R . .
C6 C 1.5105(10) 0.5042(6) -0.3709(4) 0.0279(16) Uani 1 1 d . . .
C7 C 1.0849(15) 0.3525(8) 0.1132(5) 0.061(3) Uani 1 1 d . . .
C8 C 1.0280(14) 0.3507(7) 0.1870(5) 0.053(2) Uani 1 1 d . . .
C9 C 1.0261(10) 0.4451(6) 0.2338(4) 0.0355(18) Uani 1 1 d . . .
C10 C 1.0927(15) 0.5348(7) 0.2032(6) 0.058(3) Uani 1 1 d . . .
C11 C 1.1509(15) 0.5309(8) 0.1291(5) 0.064(3) Uani 1 1 d . . .
H11C H 1.1911 0.5939 0.1095 0.077 Uiso 1 1 calc R . .
C12 C 0.9585(11) 0.4446(7) 0.3159(5) 0.042(2) Uani 1 1 d . . .
C13 C 1.5755(11) 0.9474(6) -0.3828(4) 0.0365(18) Uani 1 1 d . . .
C14 C 1.4975(10) 0.9586(5) -0.3040(4) 0.0305(16) Uani 1 1 d . . .
C15 C 1.4244(13) 0.8710(7) -0.2704(5) 0.047(2) Uani 1 1 d . . .
C16 C 1.3688(13) 0.8853(7) -0.1959(5) 0.051(2) Uani 1 1 d . . .
H16A H 1.3229 0.8255 -0.1733 0.061 Uiso 1 1 calc R . .
C17 C 1.4434(12) 1.0638(7) -0.1886(5) 0.046(2) Uani 1 1 d . . .
H17A H 1.4482 1.1304 -0.1608 0.055 Uiso 1 1 calc R . .
C18 C 1.5047(11) 1.0577(6) -0.2622(4) 0.0383(19) Uani 1 1 d . . .
H18A H 1.5501 1.1185 -0.2837 0.046 Uiso 1 1 calc R . .
C19 C 1.1063(14) 0.8824(8) 0.0934(5) 0.061(3) Uani 1 1 d . . .
H19A H 1.1035 0.8221 0.0579 0.073 Uiso 1 1 calc R . .
C20 C 1.0409(13) 0.8704(7) 0.1645(5) 0.052(2) Uani 1 1 d . . .
H20A H 0.9999 0.8031 0.1773 0.062 Uiso 1 1 calc R . .
C21 C 1.0356(11) 0.9577(7) 0.2176(5) 0.0393(19) Uani 1 1 d . . .
C22 C 1.1036(13) 1.0540(7) 0.1966(5) 0.047(2) Uani 1 1 d . . .
C23 C 1.1739(14) 1.0600(8) 0.1238(6) 0.059(3) Uani 1 1 d . . .
H23A H 1.2233 1.1262 0.1109 0.071 Uiso 1 1 calc R . .
C24 C 0.9585(10) 0.9485(7) 0.2974(4) 0.0355(18) Uani 1 1 d . . .
O18 O 0.8194(8) 0.1096(5) 0.4725(3) 0.0545(16) Uani 1 1 d . . .
H18B H 0.7700 0.1105 0.5160 0.065 Uiso 1 1 d R . .
H18C H 0.8891 0.0660 0.4600 0.065 Uiso 1 1 d R . .
O17 O 0.1792(9) 0.7276(5) 0.3395(4) 0.0634(18) Uani 1 1 d . . .
H17B H 0.2493 0.7385 0.3801 0.076 Uiso 1 1 d R . .
H17C H 0.0644 0.7133 0.3430 0.076 Uiso 1 1 d R . .
H10 H 1.101(9) 0.597(6) 0.231(4) 0.024(19) Uiso 1 1 d . . .
H7 H 1.068(9) 0.274(5) 0.083(4) 0.024(18) Uiso 1 1 d . . .
H22 H 1.099(10) 1.113(6) 0.233(4) 0.03(2) Uiso 1 1 d . . .
H2 H 1.419(9) 0.342(5) -0.301(4) 0.016(18) Uiso 1 1 d . . .
H15 H 1.426(9) 0.805(6) -0.301(4) 0.025(19) Uiso 1 1 d . . .
H8 H 0.968(12) 0.284(7) 0.211(5) 0.06(3) Uiso 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'
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'
Ag Ag -0.8971 1.1015 '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
O5 Tb1 O1 97.0(2) . .
O5 Tb1 O12 144.4(2) . .
O1 Tb1 O12 94.46(18) . .
O5 Tb1 O13 91.1(2) . .
O1 Tb1 O13 144.8(2) . .
O12 Tb1 O13 98.7(2) . .
O5 Tb1 O10 79.5(2) . .
O1 Tb1 O10 143.9(2) . .
O12 Tb1 O10 71.60(18) . .
O13 Tb1 O10 71.30(19) . .
O5 Tb1 O8 69.6(2) . .
O1 Tb1 O8 75.18(19) . .
O12 Tb1 O8 146.0(2) . .
O13 Tb1 O8 75.74(19) . .
O10 Tb1 O8 133.80(18) . .
O5 Tb1 O9 75.2(2) . .
O1 Tb1 O9 72.53(19) . .
O12 Tb1 O9 76.4(2) . .
O13 Tb1 O9 142.4(2) . .
O10 Tb1 O9 71.83(18) . .
O8 Tb1 O9 128.0(2) . .
O5 Tb1 O11 142.8(2) . .
O1 Tb1 O11 75.45(19) . .
O12 Tb1 O11 72.7(2) . .
O13 Tb1 O11 77.5(2) . .
O10 Tb1 O11 127.53(19) . .
O8 Tb1 O11 73.3(2) . .
O9 Tb1 O11 132.95(19) . .
N1 Ag1 N2 170.4(3) . .
N3 Ag2 N4 169.0(3) . .
N3 Ag2 Ag2 93.3(2) . 2_875
N4 Ag2 Ag2 92.1(2) . 2_875
C3 N1 C4 117.7(7) . .
C3 N1 Ag1 121.9(6) . .
C4 N1 Ag1 120.4(6) . .
C7 N2 C11 116.6(8) . .
C7 N2 Ag1 123.9(7) . .
C11 N2 Ag1 119.4(6) . .
C16 N3 C17 116.6(7) . .
C16 N3 Ag2 121.0(6) . .
C17 N3 Ag2 122.4(6) . .
C23 N4 C19 116.5(8) . .
C23 N4 Ag2 120.6(6) . .
C19 N4 Ag2 122.8(7) . .
O14 N5 O16 122.3(12) . .
O14 N5 O15 118.6(11) . .
O16 N5 O15 119.1(11) . .
C6 O1 Tb1 144.8(5) . .
C13 O5 Tb1 169.0(6) . .
C6 O12 Tb1 153.0(5) 2_864 .
C2 C1 C5 118.1(7) . .
C2 C1 C6 121.9(7) . .
C5 C1 C6 120.0(6) . .
C3 C2 C1 120.0(8) . .
N1 C3 C2 122.7(8) . .
N1 C4 C5 122.6(8) . .
C1 C5 C4 118.9(7) . .
O12 C6 O1 125.4(7) 2_864 .
O12 C6 C1 117.8(6) 2_864 .
O1 C6 C1 116.8(6) . .
N2 C7 C8 123.9(9) . .
C7 C8 C9 119.4(9) . .
C10 C9 C8 116.2(8) . .
C10 C9 C12 123.6(8) . .
C8 C9 C12 120.1(7) . .
C9 C10 C11 121.3(9) . .
N2 C11 C10 122.3(8) . .
O2 C12 O3 126.6(8) . .
O2 C12 C9 116.5(8) . .
O3 C12 C9 116.8(7) . .
O4 C13 O5 124.7(8) . .
O4 C13 C14 118.8(7) . .
O5 C13 C14 116.5(7) . .
C15 C14 C18 118.5(7) . .
C15 C14 C13 121.0(7) . .
C18 C14 C13 120.4(7) . .
C16 C15 C14 118.7(8) . .
N3 C16 C15 124.1(8) . .
N3 C17 C18 123.7(8) . .
C17 C18 C14 118.4(7) . .
N4 C19 C20 123.5(9) . .
C19 C20 C21 120.1(8) . .
C22 C21 C20 117.3(8) . .
C22 C21 C24 120.7(8) . .
C20 C21 C24 122.0(7) . .
C21 C22 C23 119.5(9) . .
N4 C23 C22 123.0(9) . .
O7 C24 O6 126.8(7) . .
O7 C24 C21 117.5(7) . .
O6 C24 C21 115.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.250(5) .
Tb1 O1 2.328(5) .
Tb1 O12 2.332(5) .
Tb1 O13 2.344(5) .
Tb1 O10 2.398(5) .
Tb1 O8 2.418(5) .
Tb1 O9 2.441(6) .
Tb1 O11 2.448(5) .
Ag1 N1 2.133(7) .
Ag1 N2 2.136(7) .
Ag2 N3 2.136(7) .
Ag2 N4 2.140(7) .
Ag2 Ag2 3.3187(18) 2_875
N1 C3 1.327(11) .
N1 C4 1.335(11) .
N2 C7 1.326(11) .
N2 C11 1.331(12) .
N3 C16 1.324(11) .
N3 C17 1.348(10) .
N4 C23 1.330(12) .
N4 C19 1.330(11) .
N5 O14 1.187(11) .
N5 O16 1.221(10) .
N5 O15 1.235(11) .
O1 C6 1.242(8) .
O2 C12 1.238(9) .
O3 C12 1.255(10) .
O4 C13 1.234(9) .
O5 C13 1.248(9) .
O6 C24 1.256(9) .
O7 C24 1.233(9) .
O12 C6 1.232(8) 2_864
C1 C2 1.370(10) .
C1 C5 1.373(10) .
C1 C6 1.515(9) .
C2 C3 1.369(11) .
C4 C5 1.387(11) .
C6 O12 1.232(8) 2_864
C7 C8 1.366(12) .
C8 C9 1.386(11) .
C9 C10 1.362(11) .
C9 C12 1.529(10) .
C10 C11 1.370(12) .
C13 C14 1.506(10) .
C14 C15 1.378(11) .
C14 C18 1.388(10) .
C15 C16 1.372(12) .
C17 C18 1.370(11) .
C19 C20 1.361(12) .
C20 C21 1.376(12) .
C21 C22 1.361(11) .
C21 C24 1.529(10) .
C22 C23 1.391(12) .
