#------------------------------------------------------------------------------
#$Date: 2021-04-22 10:50:06 +0200 (Thu 22 de Apr de 2021) $
#$Revision: 264399 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/19/1561991.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_1561991
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 Ho N2 O8, 2(H2 O)'
_chemical_formula_sum            'C14 H12 Ag Ho N2 O10'
_chemical_formula_weight         641.06
_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                 96.586(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.162(9)
_cell_length_b                   9.459(4)
_cell_length_c                   16.683(7)
_cell_measurement_reflns_used    1806
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.0325
_cell_measurement_theta_min      2.3435
_cell_volume                     3474(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    5.709
_exptl_absorpt_correction_T_max  0.565
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS,Bruker(2002)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.925
_refine_diff_density_min         -2.238
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3069
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0497
_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)+(0.0726P)²+15.1730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1374
_reflns_number_gt                2260
_reflns_number_total             3069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-24.cif
_cod_data_source_block           6
_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_original_formula_sum        'C14 H12 Ag Ho N2 O10 '
_cod_database_code               1561991
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
Ho1 Ho -0.00471(2) 0.29872(5) 0.56590(3) 0.02555(19) Uani 1 1 d . . .
O5 O 0.0582(3) 0.0936(7) 0.5582(4) 0.0323(17) Uani 1 1 d . . .
C3 C 0.2080(7) 0.3684(16) 0.5891(9) 0.060(4) Uani 1 1 d . . .
H3 H 0.1829 0.3155 0.6186 0.072 Uiso 1 1 calc R . .
O7 O 0.0598(4) 0.2705(8) 0.6916(5) 0.040(2) Uani 1 1 d . . .
C10 C 0.0950(6) 0.3835(12) 0.2702(7) 0.040(3) Uani 1 1 d . . .
H10 H 0.0948 0.4805 0.2795 0.048 Uiso 1 1 calc R . .
O3 O 0.0066(4) 0.2677(8) 0.4267(4) 0.0377(19) Uani 1 1 d . . .
O1 O 0.0828(4) 0.4128(8) 0.5445(5) 0.0390(19) Uani 1 1 d . . .
C2 C 0.1837(5) 0.4773(11) 0.5351(6) 0.031(2) Uani 1 1 d . . .
O4 O 0.0192(4) 0.4816(8) 0.3773(5) 0.043(2) Uani 1 1 d . . .
C8 C 0.0672(6) 0.1475(12) 0.3000(7) 0.038(3) Uani 1 1 d . . .
H8 H 0.0484 0.0820 0.3305 0.046 Uiso 1 1 calc R . .
O2 O 0.1011(3) 0.6231(8) 0.4923(5) 0.0362(18) Uani 1 1 d . . .
C13 C 0.0348(5) 0.0001(11) 0.5116(6) 0.031(2) Uani 1 1 d . . .
C1 C 0.2230(5) 0.5494(13) 0.4942(7) 0.039(3) Uani 1 1 d . . .
H1 H 0.2072 0.6204 0.4593 0.047 Uiso 1 1 calc R . .
O8 O 0.0614(4) 0.2430(8) 0.8249(4) 0.0370(18) Uani 1 1 d . . .
C4 C 0.2697(8) 0.3446(17) 0.5958(9) 0.066(4) Uani 1 1 d . . .
H4 H 0.2866 0.2759 0.6314 0.080 Uiso 1 1 calc R . .
O10 O 0.1952(8) 0.746(2) 0.3119(13) 0.171(8) Uani 1 1 d D . .
H10A H 0.1578 0.7319 0.3006 0.206 Uiso 1 1 d RD . .
H10B H 0.1956 0.8333 0.3015 0.206 Uiso 1 1 d RD . .
C6 C 0.1177(5) 0.5059(11) 0.5235(6) 0.030(2) Uani 1 1 d . . .
C12 C 0.0264(5) 0.3538(12) 0.3785(6) 0.032(3) Uani 1 1 d . . .
C7 C 0.0982(6) 0.1047(13) 0.2387(7) 0.044(3) Uani 1 1 d . . .
H7 H 0.0989 0.0084 0.2276 0.053 Uiso 1 1 calc R . .
N1 N 0.2838(5) 0.5261(12) 0.5002(6) 0.052(3) Uani 1 1 d . . .
C5 C 0.3064(7) 0.4204(17) 0.5511(8) 0.064(4) Uani 1 1 d . . .
H5 H 0.3477 0.3996 0.5553 0.077 Uiso 1 1 calc R . .
C14 C 0.0349(5) 0.2552(11) 0.7554(7) 0.034(3) Uani 1 1 d . . .
O6 O 0.0631(3) -0.0976(7) 0.4794(4) 0.0296(17) Uani 1 1 d . . .
C11 C 0.1253(6) 0.3279(14) 0.2114(7) 0.048(3) Uani 1 1 d . . .
H11 H 0.1460 0.3901 0.1811 0.058 Uiso 1 1 calc R . .
C9 C 0.0642(5) 0.2914(11) 0.3160(6) 0.030(2) Uani 1 1 d . . .
N2 N 0.1276(5) 0.1897(12) 0.1937(6) 0.047(3) Uani 1 1 d . . .
Ag3 Ag 0.15842(5) -0.12398(15) 0.58018(7) 0.0689(4) Uani 1 1 d . . .
O9 O 0.2445(9) 0.945(3) 0.2081(17) 0.265(15) Uani 1 1 d D . .
H9A H 0.2607 1.0256 0.2021 0.318 Uiso 1 1 d RD . .
H9B H 0.2674 0.8857 0.2337 0.318 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'
Ho Ho -0.2175 4.6783 '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 Ho1 O4 78.5(3) . 5_566
O1 Ho1 O2 122.2(3) . 5_566
O4 Ho1 O2 74.1(3) 5_566 5_566
O1 Ho1 O6 140.4(3) . 5_556
O4 Ho1 O6 138.7(3) 5_566 5_556
O2 Ho1 O6 71.7(2) 5_566 5_556
O1 Ho1 O3 73.7(3) . .
O4 Ho1 O3 122.9(3) 5_566 .
O2 Ho1 O3 80.2(3) 5_566 .
O6 Ho1 O3 72.9(3) 5_556 .
O1 Ho1 O8 139.0(3) . 2_556
O4 Ho1 O8 77.1(3) 5_566 2_556
O2 Ho1 O8 81.5(3) 5_566 2_556
O6 Ho1 O8 75.6(3) 5_556 2_556
O3 Ho1 O8 147.2(3) . 2_556
O1 Ho1 O5 82.2(3) . .
O4 Ho1 O5 148.6(3) 5_566 .
O2 Ho1 O5 137.3(2) 5_566 .
O6 Ho1 O5 68.6(2) 5_556 .
O3 Ho1 O5 73.8(3) . .
O8 Ho1 O5 102.8(3) 2_556 .
O1 Ho1 O7 76.0(3) . .
O4 Ho1 O7 80.8(3) 5_566 .
O2 Ho1 O7 144.1(3) 5_566 .
O6 Ho1 O7 115.8(3) 5_556 .
O3 Ho1 O7 135.6(3) . .
O8 Ho1 O7 67.9(3) 2_556 .
O5 Ho1 O7 70.6(3) . .
C13 O5 Ho1 113.7(6) . .
C4 C3 C2 117.8(12) . .
C14 O7 Ho1 118.1(8) . .
C11 C10 C9 118.0(11) . .
C12 O3 Ho1 128.8(7) . .
C6 O1 Ho1 160.4(8) . .
C1 C2 C3 117.6(11) . .
C1 C2 C6 121.8(10) . .
C3 C2 C6 120.5(10) . .
C12 O4 Ho1 154.8(8) . 5_566
C7 C8 C9 118.4(11) . .
C6 O2 Ho1 130.7(7) . 5_566
O5 C13 O6 126.0(10) . .
O5 C13 C13 119.2(12) . 5_556
O6 C13 C13 114.8(12) . 5_556
C2 C1 N1 124.9(11) . .
C14 O8 Ho1 117.2(7) . 2_556
C5 C4 C3 121.2(13) . .
O1 C6 O2 125.2(10) . .
O1 C6 C2 118.0(10) . .
O2 C6 C2 116.8(9) . .
O4 C12 O3 126.8(11) . .
O4 C12 C9 116.9(10) . .
O3 C12 C9 116.4(10) . .
N2 C7 C8 124.9(11) . .
C1 N1 C5 117.0(11) . .
C1 N1 Ag3 122.5(8) . 7_556
C5 N1 Ag3 119.7(9) . 7_556
C4 C5 N1 121.5(14) . .
O8 C14 O7 126.2(11) . .
O8 C14 C14 118.1(12) . 2_556
O7 C14 C14 115.7(12) . 2_556
C13 O6 Ho1 116.1(7) . 5_556
C13 O6 Ag3 101.8(6) . .
Ho1 O6 Ag3 120.7(3) 5_556 .
N2 C11 C10 124.8(12) . .
C10 C9 C8 118.1(10) . .
C10 C9 C12 118.4(10) . .
C8 C9 C12 123.4(10) . .
C7 N2 C11 115.7(11) . .
C7 N2 Ag3 123.1(8) . 6
C11 N2 Ag3 119.5(9) . 6
N1 Ag3 N2 158.1(4) 7_556 6_556
N1 Ag3 O6 93.1(3) 7_556 .
N2 Ag3 O6 106.4(3) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ho1 O1 2.284(8) .
Ho1 O4 2.322(7) 5_566
Ho1 O2 2.362(8) 5_566
Ho1 O6 2.375(7) 5_556
Ho1 O3 2.382(7) .
Ho1 O8 2.387(8) 2_556
Ho1 O5 2.402(7) .
Ho1 O7 2.414(8) .
O5 C13 1.251(12) .
C3 C4 1.38(2) .
C3 C2 1.432(16) .
O7 C14 1.262(14) .
C10 C11 1.358(16) .
C10 C9 1.389(15) .
O3 C12 1.258(13) .
O1 C6 1.247(12) .
C2 C1 1.351(15) .
C2 C6 1.479(15) .
O4 C12 1.219(13) .
O4 Ho1 2.322(7) 5_566
C8 C7 1.357(17) .
C8 C9 1.391(15) .
O2 C6 1.262(12) .
O2 Ho1 2.362(8) 5_566
C13 O6 1.270(12) .
C13 C13 1.55(2) 5_556
C1 N1 1.358(15) .
O8 C14 1.244(13) .
O8 Ho1 2.387(8) 2_556
C4 C5 1.37(2) .
C12 C9 1.529(15) .
C7 N2 1.321(16) .
N1 C5 1.369(16) .
N1 Ag3 2.165(10) 7_556
C14 C14 1.54(2) 2_556
O6 Ho1 2.375(7) 5_556
O6 Ag3 2.556(7) .
C11 N2 1.343(15) .
N2 Ag3 2.176(10) 6
Ag3 N1 2.165(10) 7_556
Ag3 N2 2.176(10) 6_556
