#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215435.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_7215435
loop_
_publ_author_name
'Zeng, Rong-Hua'
'Peng, Guo'
'Qiu, Yong-Cai'
'Zheng, Sheng-Run'
'Li, Wei-Shan'
'Zhang, Wei-Xiong'
'Deng, Hong'
'Cai, Yue-Peng'
_publ_section_title
;
 Synthesis, crystal structures and properties of Ln(iii)--Cu(i)--Na(i) and
 Ln(iii)--Ag(i) heterometallic coordination polymers
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3910
_journal_paper_doi               10.1039/c0ce00929f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C14 H8 Ag N2 O8 Tm, H2 O'
_chemical_formula_sum            'C14 H10 Ag N2 O9 Tm'
_chemical_formula_weight         627.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.622(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.893(4)
_cell_length_b                   9.2903(17)
_cell_length_c                   17.243(3)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.40
_cell_volume                     3323.5(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8250
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         2.40
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.538
_exptl_absorpt_correction_T_max  0.3858
_exptl_absorpt_correction_T_min  0.3406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.264
_refine_diff_density_min         -1.863
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3003
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0587P)²+180.7559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                2510
_reflns_number_total             3003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00929f.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7215435
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
Tm1 Tm 0.01308(2) -0.18533(5) 1.07338(3) 0.02684(19) Uani 1 1 d .
Ag1 Ag 0.32773(5) 0.06516(15) 0.86140(7) 0.0554(4) Uani 1 1 d .
O5 O 0.0631(3) -0.4263(7) 1.0791(4) 0.0222(15) Uani 1 1 d .
C13 C 0.0354(5) -0.5149(10) 1.0249(6) 0.018(2) Uani 1 1 d .
O7 O -0.0573(4) -0.2675(8) 1.1545(4) 0.0222(15) Uani 1 1 d .
O1 O 0.0729(3) 0.0495(8) 1.0311(4) 0.0216(15) Uani 1 1 d .
O2 O 0.1317(4) -0.1228(9) 1.1058(5) 0.0285(17) Uani 1 1 d .
C1 C 0.1245(5) -0.0218(11) 1.0568(6) 0.021(2) Uani 1 1 d .
C2 C 0.1782(5) 0.0110(12) 1.0218(6) 0.023(2) Uani 1 1 d .
C3 C 0.1718(6) 0.1187(14) 0.9662(8) 0.039(3) Uani 1 1 d .
H3 H 0.1378 0.1837 0.9559 0.047 Uiso 1 1 calc R
N2 N 0.3605(5) 0.1626(11) 0.7668(6) 0.033(2) Uani 1 1 d .
C7 C 0.3650(6) 0.3063(14) 0.7609(7) 0.036(3) Uani 1 1 d .
H7 H 0.3455 0.3646 0.7900 0.043 Uiso 1 1 calc R
C12 C 0.3874(7) 0.0838(14) 0.7217(10) 0.051(4) Uani 1 1 d .
H12 H 0.3844 -0.0158 0.7245 0.061 Uiso 1 1 calc R
N1 N 0.2667(5) 0.0463(13) 0.9398(6) 0.039(3) Uani 1 1 d .
C14 C -0.0368(5) -0.2474(10) 1.2300(6) 0.019(2) Uani 1 1 d .
O8 O -0.0696(3) -0.2317(8) 1.2771(4) 0.0207(15) Uani 1 1 d .
C11 C 0.4186(7) 0.1377(13) 0.6726(9) 0.040(3) Uani 1 1 d .
H11 H 0.4351 0.0767 0.6415 0.048 Uiso 1 1 calc R
C4 C 0.2168(6) 0.1299(16) 0.9252(8) 0.043(3) Uani 1 1 d .
H4 H 0.2110 0.2006 0.8853 0.052 Uiso 1 1 calc R
C5 C 0.2753(7) -0.053(2) 0.9968(10) 0.064(5) Uani 1 1 d .
H5 H 0.3113 -0.1119 1.0081 0.077 Uiso 1 1 calc R
C6 C 0.2333(7) -0.0728(19) 1.0403(10) 0.062(5) Uani 1 1 d .
H6 H 0.2417 -0.1416 1.0815 0.074 Uiso 1 1 calc R
C9 C 0.4259(5) 0.2860(11) 0.6690(6) 0.020(2) Uani 1 1 d .
C8 C 0.3973(6) 0.3702(13) 0.7134(7) 0.032(3) Uani 1 1 d .
H8 H 0.3999 0.4700 0.7114 0.039 Uiso 1 1 calc R
C10 C 0.4620(5) 0.3525(11) 0.6168(6) 0.020(2) Uani 1 1 d .
O4 O 0.4843(4) 0.4752(8) 0.6358(4) 0.0244(16) Uani 1 1 d .
O3 O 0.4641(4) 0.2807(8) 0.5566(4) 0.0267(17) Uani 1 1 d .
O6 O 0.0604(3) -0.6261(8) 1.0074(4) 0.0237(16) Uani 1 1 d .
O1W O 0.2036(5) 0.6977(14) 0.2419(8) 0.059(3) Uani 1 1 d D
H1W H 0.234(5) 0.712(18) 0.222(8) 0.05(5) Uiso 1 1 d D
H2W H 0.221(7) 0.68(3) 0.291(5) 0.17(13) Uiso 1 1 d 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'
Tm Tm -0.3139 5.2483 '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 Tm1 O6 127.4(2) 8_456 5_547
O4 Tm1 O5 152.8(2) 8_456 .
O6 Tm1 O5 65.4(2) 5_547 .
O4 Tm1 O3 131.8(2) 8_456 4_546
O6 Tm1 O3 71.5(2) 5_547 4_546
O5 Tm1 O3 72.9(2) . 4_546
O4 Tm1 O1 70.6(2) 8_456 5_557
O6 Tm1 O1 75.4(2) 5_547 5_557
O5 Tm1 O1 135.0(2) . 5_557
O3 Tm1 O1 74.5(2) 4_546 5_557
O4 Tm1 O7 72.7(2) 8_456 .
O6 Tm1 O7 72.2(2) 5_547 .
O5 Tm1 O7 92.6(2) . .
O3 Tm1 O7 143.7(2) 4_546 .
O1 Tm1 O7 95.8(2) 5_557 .
O4 Tm1 O8 78.1(2) 8_456 2_557
O6 Tm1 O8 118.2(2) 5_547 2_557
O5 Tm1 O8 74.8(2) . 2_557
O3 Tm1 O8 137.2(2) 4_546 2_557
O1 Tm1 O8 146.9(2) 5_557 2_557
O7 Tm1 O8 64.2(2) . 2_557
O4 Tm1 O2 96.4(3) 8_456 .
O6 Tm1 O2 135.8(2) 5_547 .
O5 Tm1 O2 77.9(2) . .
O3 Tm1 O2 74.9(3) 4_546 .
O1 Tm1 O2 121.7(2) 5_557 .
O7 Tm1 O2 135.5(2) . .
O8 Tm1 O2 71.4(2) 2_557 .
O4 Tm1 O1 72.0(2) 8_456 .
O6 Tm1 O1 133.4(2) 5_547 .
O5 Tm1 O1 118.9(2) . .
O3 Tm1 O1 67.1(2) 4_546 .
O1 Tm1 O1 73.8(2) 5_557 .
O7 Tm1 O1 144.7(2) . .
O8 Tm1 O1 106.6(2) 2_557 .
O2 Tm1 O1 48.7(2) . .
N2 Ag1 N1 155.2(4) . .
C13 O5 Tm1 117.6(6) . .
O5 C13 O6 125.5(10) . .
O5 C13 C13 117.4(10) . 5_547
O6 C13 C13 117.1(11) . 5_547
C14 O7 Tm1 117.1(6) . .
C1 O1 Tm1 154.8(6) . 5_557
C1 O1 Tm1 86.5(6) . .
Tm1 O1 Tm1 106.2(2) 5_557 .
C1 O2 Tm1 97.1(6) . .
O2 C1 O1 122.8(9) . .
O2 C1 C2 118.6(9) . .
O1 C1 C2 118.5(9) . .
C3 C2 C6 117.6(10) . .
C3 C2 C1 120.6(10) . .
C6 C2 C1 121.7(10) . .
C2 C3 C4 118.8(11) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C7 N2 C12 116.4(10) . .
C7 N2 Ag1 121.2(8) . .
C12 N2 Ag1 121.4(8) . .
N2 C7 C8 122.5(11) . .
N2 C7 H7 118.8 . .
C8 C7 H7 118.8 . .
N2 C12 C11 124.8(12) . .
N2 C12 H12 117.6 . .
C11 C12 H12 117.6 . .
C4 N1 C5 118.3(10) . .
C4 N1 Ag1 118.3(8) . .
C5 N1 Ag1 123.2(9) . .
O7 C14 O8 127.1(10) . .
O7 C14 C14 116.4(10) . 2_557
O8 C14 C14 116.4(11) . 2_557
C14 O8 Tm1 119.3(6) . 2_557
C12 C11 C9 119.2(11) . .
C12 C11 H11 120.4 . .
C9 C11 H11 120.4 . .
N1 C4 C3 123.1(11) . .
N1 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
N1 C5 C6 122.9(12) . .
N1 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C2 119.0(12) . .
C5 C6 H6 120.5 . .
C2 C6 H6 120.5 . .
C8 C9 C11 117.2(10) . .
C8 C9 C10 121.2(9) . .
C11 C9 C10 121.6(9) . .
C9 C8 C7 119.8(11) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
O4 C10 O3 126.5(9) . .
O4 C10 C9 117.1(9) . .
O3 C10 C9 116.3(9) . .
C10 O4 Tm1 139.7(6) . 8
C10 O3 Tm1 139.4(7) . 4_556
C13 O6 Tm1 117.6(6) . 5_547
H1W O1W H2W 107.0(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tm1 O4 2.407(7) 8_456
Tm1 O6 2.483(7) 5_547
Tm1 O5 2.480(7) .
Tm1 O3 2.467(7) 4_546
Tm1 O1 2.493(7) 5_557
Tm1 O7 2.509(7) .
Tm1 O8 2.515(7) 2_557
Tm1 O2 2.543(8) .
Tm1 O1 2.760(7) .
Ag1 N2 2.178(9) .
Ag1 N1 2.190(9) .
O5 C13 1.248(12) .
C13 O6 1.250(12) .
C13 C13 1.54(2) 5_547
O7 C14 1.247(12) .
O1 C1 1.261(13) .
O1 Tm1 2.493(7) 5_557
O2 C1 1.239(13) .
C1 C2 1.514(13) .
C2 C3 1.361(16) .
C2 C6 1.384(17) .
C3 C4 1.390(16) .
C3 H3 0.9300 .
N2 C7 1.344(16) .
N2 C12 1.334(16) .
C7 C8 1.377(15) .
C7 H7 0.9300 .
C12 C11 1.343(16) .
C12 H12 0.9300 .
N1 C4 1.297(17) .
N1 C5 1.316(17) .
C14 O8 1.253(11) .
C14 C14 1.54(2) 2_557
O8 Tm1 2.515(7) 2_557
C11 C9 1.391(16) .
C11 H11 0.9300 .
C4 H4 0.9300 .
C5 C6 1.372(17) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C8 1.378(14) .
C9 C10 1.507(12) .
C8 H8 0.9300 .
C10 O4 1.242(13) .
C10 O3 1.246(12) .
O4 Tm1 2.407(7) 8
O3 Tm1 2.467(7) 4_556
O6 Tm1 2.483(7) 5_547
O1W H1W 0.85(12) .
O1W H2W 0.83(9) .
