#------------------------------------------------------------------------------
#$Date: 2021-04-22 11:50:06 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264399 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561993.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_1561993
loop_
_publ_author_name
'Ran, Xing-Rui'
'Wang, Ning'
'Xie, Wei-Ping'
'Xiong, Yan-Ju'
'Cheng, Qian'
'Long, Yi'
'Yue, Shan-Tang'
'Liu, Ying-Liang'
_publ_section_title
;
 Syntheses, crystal structures and properties of series of 4d--4f
 ln(III)--Ag(I) heterometallic coordination polymers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              24
_journal_page_last               30
_journal_paper_doi               10.1016/j.jssc.2014.11.022
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C14 H8 Ag N2 O8 Yb, 2(H2 O)'
_chemical_formula_sum            'C14 H12 Ag N2 O10 Yb'
_chemical_formula_weight         649.17
_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_Hall  '-C 2yc'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.735(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.090(10)
_cell_length_b                   9.378(4)
_cell_length_c                   16.508(7)
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.0795
_cell_measurement_theta_min      2.3618
_cell_volume                     3396(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8040
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    6.689
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.712
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2990
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+123.1380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2160
_reflns_number_total             2990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-24.cif
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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      'C 2/c'
_cod_database_code               1561993
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.504701(12) 0.29790(3) 0.434098(15) 0.02192(7) Uani 1 1 d . . .
O4 O 0.4817(2) 0.4859(5) 0.6240(3) 0.0331(13) Uani 1 1 d . . .
C2 C 0.3167(3) 0.4743(8) 0.4639(4) 0.0275(18) Uani 1 1 d . . .
C9 C 0.4357(3) 0.2960(8) 0.6837(4) 0.0296(18) Uani 1 1 d . . .
O2 O 0.4011(2) 0.6239(5) 0.5085(3) 0.0331(13) Uani 1 1 d . . .
O1 O 0.4192(2) 0.4102(5) 0.4551(3) 0.0361(14) Uani 1 1 d . . .
O3 O 0.4952(2) 0.2716(5) 0.5725(2) 0.0362(14) Uani 1 1 d . . .
C12 C 0.4738(3) 0.3560(6) 0.6212(4) 0.0257(18) Uani 1 1 d . . .
O5 O 0.4416(2) 0.0966(5) 0.4443(3) 0.0316(13) Uani 1 1 d . . .
O9 O 0.30641(17) 0.2563(5) 0.1902(7) 0.150(5) Uani 1 1 d D . .
C10 C 0.4326(4) 0.1484(8) 0.6997(5) 0.040(2) Uani 1 1 d . . .
H10 H 0.4508 0.0825 0.6681 0.048 Uiso 1 1 calc R . .
C6 C 0.3833(2) 0.5037(6) 0.4762(3) 0.0185(15) Uani 1 1 d . . .
C1 C 0.2766(3) 0.5512(8) 0.5054(4) 0.036(2) Uani 1 1 d . . .
H1 H 0.2923 0.6250 0.5392 0.043 Uiso 1 1 calc R . .
C5 C 0.1946(4) 0.4261(10) 0.4467(5) 0.059(3) Uani 1 1 d . . .
H5 H 0.1527 0.4111 0.4387 0.071 Uiso 1 1 calc R . .
N1 N 0.2171(3) 0.5259(8) 0.4999(4) 0.049(2) Uani 1 1 d . . .
C4 C 0.2325(4) 0.3433(9) 0.4027(5) 0.059(3) Uani 1 1 d . . .
H4 H 0.2157 0.2736 0.3667 0.071 Uiso 1 1 calc R . .
C3 C 0.2929(4) 0.3652(9) 0.4127(5) 0.047(2) Uani 1 1 d . . .
H3 H 0.3186 0.3081 0.3858 0.057 Uiso 1 1 calc R . .
C7 C 0.3728(3) 0.3307(8) 0.7885(4) 0.038(2) Uani 1 1 d . . .
H7 H 0.3499 0.3932 0.8163 0.045 Uiso 1 1 calc R . .
N2 N 0.3727(3) 0.1928(7) 0.8076(4) 0.0417(18) Uani 1 1 d . . .
O6 O 0.4369(2) -0.0986(5) 0.5208(3) 0.0301(13) Uani 1 1 d . . .
C13 C 0.4662(3) -0.0006(7) 0.4900(4) 0.0264(17) Uani 1 1 d . . .
C11 C 0.4022(3) 0.1049(9) 0.7627(4) 0.043(2) Uani 1 1 d . . .
H11 H 0.4021 0.0081 0.7750 0.051 Uiso 1 1 calc R . .
O7 O 0.5613(2) 0.2424(5) 0.3258(3) 0.0340(13) Uani 1 1 d . . .
C8 C 0.4053(3) 0.3847(8) 0.7291(4) 0.039(2) Uani 1 1 d . . .
H8 H 0.4063 0.4826 0.7203 0.047 Uiso 1 1 calc R . .
O8 O 0.5594(2) 0.2672(5) 0.1907(3) 0.0339(14) Uani 1 1 d . . .
C14 C 0.5348(3) 0.2594(7) 0.2551(4) 0.0326(19) Uani 1 1 d . . .
Ag3 Ag 0.34098(3) -0.12523(9) 0.42075(4) 0.0638(2) Uani 1 1 d . . .
O10 O 0.25558(19) 0.0567(6) 0.2891(10) 0.266(10) Uani 1 1 d D . .
H9A H 0.3314 0.1881 0.2009 0.320 Uiso 1 1 d RD . .
H9B H 0.2713 0.2168 0.1849 0.320 Uiso 1 1 d RD . .
H10B H 0.2924 0.0832 0.2978 0.320 Uiso 1 1 d RD . .
H10A H 0.2438 -0.0281 0.2790 0.320 Uiso 1 1 d RD . .
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'
Yb Yb -0.3850 5.5486 '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 Yb1 O4 78.48(17) . 5_666
O1 Yb1 O2 121.88(17) . 5_666
O4 Yb1 O2 74.49(16) 5_666 5_666
O1 Yb1 O3 73.87(17) . .
O4 Yb1 O3 122.56(17) 5_666 .
O2 Yb1 O3 79.13(17) 5_666 .
O1 Yb1 O6 140.74(17) . 5_656
O4 Yb1 O6 138.54(17) 5_666 5_656
O2 Yb1 O6 71.69(16) 5_666 5_656
O3 Yb1 O6 73.36(16) . 5_656
O1 Yb1 O7 139.30(16) . .
O4 Yb1 O7 76.67(17) 5_666 .
O2 Yb1 O7 81.26(16) 5_666 .
O3 Yb1 O7 146.78(16) . .
O6 Yb1 O7 75.13(16) 5_656 .
O1 Yb1 O5 81.27(17) . .
O4 Yb1 O5 148.04(16) 5_666 .
O2 Yb1 O5 137.47(15) 5_666 .
O3 Yb1 O5 74.00(16) . .
O6 Yb1 O5 69.38(16) 5_656 .
O7 Yb1 O5 104.32(16) . .
O1 Yb1 O8 76.22(17) . 2_655
O4 Yb1 O8 80.64(16) 5_666 2_655
O2 Yb1 O8 144.38(17) 5_666 2_655
O3 Yb1 O8 136.36(17) . 2_655
O6 Yb1 O8 115.38(16) 5_656 2_655
O7 Yb1 O8 68.33(16) . 2_655
O5 Yb1 O8 70.64(16) . 2_655
O1 Yb1 C13 120.21(17) . 5_656
O4 Yb1 C13 160.34(17) 5_666 5_656
O2 Yb1 C13 89.19(16) 5_666 5_656
O3 Yb1 C13 63.00(17) . 5_656
O6 Yb1 C13 21.81(16) 5_656 5_656
O7 Yb1 C13 90.28(17) . 5_656
O5 Yb1 C13 49.28(16) . 5_656
O8 Yb1 C13 108.42(16) 2_655 5_656
O1 Yb1 C14 93.84(18) . 2_655
O4 Yb1 C14 73.77(16) 5_666 2_655
O2 Yb1 C14 125.00(18) 5_666 2_655
O3 Yb1 C14 155.41(18) . 2_655
O6 Yb1 C14 107.48(16) 5_656 2_655
O7 Yb1 C14 48.33(17) . 2_655
O5 Yb1 C14 83.25(16) . 2_655
O8 Yb1 C14 20.45(18) 2_655 2_655
C13 Yb1 C14 108.48(16) 5_656 2_655
C12 O4 Yb1 153.0(4) . 5_666
C1 C2 C3 117.8(6) . .
C1 C2 C6 121.1(6) . .
C3 C2 C6 121.1(6) . .
C8 C9 C10 117.5(6) . .
C8 C9 C12 120.1(6) . .
C10 C9 C12 122.3(6) . .
C6 O2 Yb1 131.7(4) . 5_666
C6 O1 Yb1 161.2(4) . .
C12 O3 Yb1 130.0(4) . .
O4 C12 O3 125.6(6) . .
O4 C12 C9 115.5(6) . .
O3 C12 C9 118.9(6) . .
C13 O5 Yb1 113.6(4) . .
C11 C10 C9 118.3(7) . .
O1 C6 O2 123.7(5) . .
O1 C6 C2 118.5(5) . .
O2 C6 C2 117.8(5) . .
N1 C1 C2 124.0(7) . .
N1 C5 C4 121.9(7) . .
C1 N1 C5 117.3(7) . .
C1 N1 Ag3 122.5(5) . 7_556
C5 N1 Ag3 120.0(5) . 7_556
C3 C4 C5 119.7(8) . .
C4 C3 C2 119.2(8) . .
N2 C7 C8 122.8(7) . .
C11 N2 C7 117.1(7) . .
C11 N2 Ag3 121.9(5) . 6_556
C7 N2 Ag3 119.9(5) . 6_556
C13 O6 Yb1 114.7(4) . 5_656
C13 O6 Ag3 103.7(4) . .
Yb1 O6 Ag3 120.94(18) 5_656 .
O6 C13 O5 123.9(6) . .
O6 C13 C13 117.6(7) . 5_656
O5 C13 C13 118.5(7) . 5_656
O6 C13 Yb1 43.5(3) . 5_656
O5 C13 Yb1 160.9(4) . 5_656
C13 C13 Yb1 76.2(5) 5_656 5_656
N2 C11 C10 123.8(7) . .
C14 O7 Yb1 116.6(4) . .
C9 C8 C7 120.2(7) . .
C14 O8 Yb1 118.0(4) . 2_655
O8 C14 O7 126.7(7) . .
O8 C14 C14 115.9(7) . 2_655
O7 C14 C14 117.2(7) . 2_655
O8 C14 Yb1 41.5(3) . 2_655
O7 C14 Yb1 168.2(5) . 2_655
C14 C14 Yb1 74.5(5) 2_655 2_655
N1 Ag3 N2 158.3(2) 7_556 6
N1 Ag3 O6 94.2(2) 7_556 .
N2 Ag3 O6 105.09(19) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Yb1 O1 2.224(5) .
Yb1 O4 2.278(5) 5_666
Yb1 O2 2.303(5) 5_666
Yb1 O3 2.332(4) .
Yb1 O6 2.342(4) 5_656
Yb1 O7 2.356(5) .
Yb1 O5 2.365(5) .
Yb1 O8 2.377(4) 2_655
Yb1 C13 3.093(7) 5_656
Yb1 C14 3.164(6) 2_655
O4 C12 1.231(7) .
O4 Yb1 2.278(5) 5_666
C2 C1 1.384(10) .
C2 C3 1.390(10) .
C2 C6 1.488(8) .
C9 C8 1.350(10) .
C9 C10 1.412(10) .
C9 C12 1.514(9) .
O2 C6 1.289(7) .
O2 Yb1 2.303(5) 5_666
O1 C6 1.259(7) .
O3 C12 1.260(8) .
O5 C13 1.265(8) .
C10 C11 1.366(11) .
C1 N1 1.327(10) .
C5 N1 1.339(11) .
C5 C4 1.405(12) .
N1 Ag3 2.151(7) 7_556
C4 C3 1.342(12) .
C7 N2 1.331(10) .
C7 C8 1.378(11) .
N2 C11 1.329(10) .
N2 Ag3 2.165(6) 6_556
O6 C13 1.265(8) .
O6 Yb1 2.342(4) 5_656
O6 Ag3 2.542(4) .
C13 C13 1.489(12) 5_656
C13 Yb1 3.093(7) 5_656
O7 C14 1.253(8) .
O8 C14 1.252(8) .
O8 Yb1 2.377(4) 2_655
C14 C14 1.527(15) 2_655
C14 Yb1 3.164(6) 2_655
Ag3 N1 2.151(7) 7_556
Ag3 N2 2.165(6) 6
