#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:55:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180485 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/54/7215432.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_7215432
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 La, H2 O'
_chemical_formula_sum            'C14 H10 Ag La N2 O9'
_chemical_formula_weight         597.02
_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                 109.3790(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.6736(11)
_cell_length_b                   9.4185(5)
_cell_length_c                   17.5251(9)
_cell_measurement_reflns_used    2928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.38
_cell_volume                     3374.8(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8470
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  0.5547
_exptl_absorpt_correction_T_min  0.5095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3037
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.470
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0266
_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)+(0.0229P)²+7.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                2571
_reflns_number_total             3037
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00929f.txt
_cod_data_source_block           7
_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               7215432
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
La1 La 0.986054(17) 0.31571(4) 0.426334(19) 0.02136(12) Uani 1 1 d U
Ag1 Ag 0.82607(3) 0.06855(8) 0.85733(4) 0.0630(2) Uani 1 1 d U
O1 O 0.9620(2) 0.2797(5) 0.5565(3) 0.0369(11) Uani 1 1 d U
O2 O 0.9821(2) 0.4730(5) 0.6345(3) 0.0339(11) Uani 1 1 d U
O7 O 0.9289(2) 0.2683(4) 0.2750(2) 0.0287(10) Uani 1 1 d U
O5 O 0.9359(2) 0.0716(4) 0.4202(2) 0.0313(10) Uani 1 1 d U
N1 N 0.8603(3) 0.1636(6) 0.7654(3) 0.0414(15) Uani 1 1 d U
C1 C 0.9593(3) 0.3504(7) 0.6152(4) 0.0269(14) Uani 1 1 d U
C2 C 0.9243(3) 0.2846(6) 0.6679(3) 0.0255(14) Uani 1 1 d U
C6 C 0.9179(4) 0.1390(7) 0.6720(4) 0.0426(18) Uani 1 1 d U
H6 H 0.9349 0.0792 0.6416 0.051 Uiso 1 1 calc R
C5 C 0.8863(4) 0.0841(8) 0.7215(5) 0.054(2) Uani 1 1 d U
H5 H 0.8829 -0.0141 0.7243 0.065 Uiso 1 1 calc R
C3 C 0.8970(3) 0.3680(7) 0.7122(4) 0.0367(17) Uani 1 1 d U
H3 H 0.8999 0.4664 0.7106 0.044 Uiso 1 1 calc R
C4 C 0.8650(4) 0.3036(8) 0.7596(4) 0.0427(18) Uani 1 1 d U
H4 H 0.8459 0.3611 0.7886 0.051 Uiso 1 1 calc R
C14 C 0.9626(3) 0.2517(6) 0.2295(4) 0.0247(13) Uani 1 1 d U
C13 C 0.9638(3) -0.0155(6) 0.4749(4) 0.0251(14) Uani 1 1 d U
N2 N 0.7680(3) 0.0469(7) 0.9364(3) 0.0434(15) Uani 1 1 d U
C7 C 0.7164(3) 0.1320(8) 0.9254(4) 0.047(2) Uani 1 1 d U
H7 H 0.7092 0.2037 0.8870 0.057 Uiso 1 1 calc R
C12 C 0.7775(4) -0.0502(9) 0.9934(5) 0.061(2) Uani 1 1 d U
H12 H 0.8146 -0.1069 1.0049 0.074 Uiso 1 1 calc R
C8 C 0.6733(3) 0.1195(8) 0.9678(4) 0.0429(18) Uani 1 1 d U
H8 H 0.6392 0.1837 0.9596 0.051 Uiso 1 1 calc R
C11 C 0.7359(4) -0.0726(9) 1.0368(5) 0.058(2) Uani 1 1 d U
H11 H 0.7446 -0.1439 1.0756 0.070 Uiso 1 1 calc R
C9 C 0.6816(3) 0.0110(7) 1.0222(4) 0.0285(14) Uani 1 1 d U
O8 O 0.9417(2) 0.2309(5) 0.1550(2) 0.0317(10) Uani 1 1 d U
O6 O 0.9387(2) -0.1246(4) 0.4923(3) 0.0309(10) Uani 1 1 d U
C10 C 0.6291(3) -0.0224(7) 1.0588(4) 0.0269(14) Uani 1 1 d U
O4 O 0.6373(2) -0.1221(5) 1.1074(3) 0.0368(11) Uani 1 1 d U
O3 O 0.5758(2) 0.0470(4) 1.0341(2) 0.0294(10) Uani 1 1 d U
O1W O 0.7962(3) 0.1933(7) 0.2574(4) 0.0768(19) Uani 1 1 d U
H1W H 0.7949 0.2412 0.2422 0.115 Uiso 1 1 d R
H2W H 0.7762 0.2241 0.2663 0.115 Uiso 1 1 d R
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
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
O2 La1 O1 132.18(14) 5_766 .
O2 La1 O6 126.78(14) 5_766 5_756
O1 La1 O6 71.48(14) . 5_756
O2 La1 O5 153.42(14) 5_766 .
O1 La1 O5 72.64(14) . .
O6 La1 O5 64.18(13) 5_756 .
O2 La1 O3 70.03(13) 5_766 8
O1 La1 O3 74.72(14) . 8
O6 La1 O3 75.75(14) 5_756 8
O5 La1 O3 134.36(13) . 8
O2 La1 O7 78.56(14) 5_766 .
O1 La1 O7 137.41(14) . .
O6 La1 O7 117.34(14) 5_756 .
O5 La1 O7 75.22(13) . .
O3 La1 O7 146.74(13) 8 .
O2 La1 O8 72.58(14) 5_766 2_755
O1 La1 O8 143.68(14) . 2_755
O6 La1 O8 72.20(13) 5_756 2_755
O5 La1 O8 91.51(14) . 2_755
O3 La1 O8 96.43(13) 8 2_755
O7 La1 O8 63.05(13) . 2_755
O2 La1 O4 97.71(15) 5_766 4_656
O1 La1 O4 74.44(14) . 4_656
O6 La1 O4 135.17(14) 5_756 4_656
O5 La1 O4 78.50(14) . 4_656
O3 La1 O4 121.62(13) 8 4_656
O7 La1 O4 72.37(13) . 4_656
O8 La1 O4 135.39(13) 2_755 4_656
O2 La1 O3 72.61(13) 5_766 4_656
O1 La1 O3 67.45(13) . 4_656
O6 La1 O3 134.04(13) 5_756 4_656
O5 La1 O3 119.30(13) . 4_656
O3 La1 O3 74.38(14) 8 4_656
O7 La1 O3 106.76(12) . 4_656
O8 La1 O3 145.06(13) 2_755 4_656
O4 La1 O3 48.20(13) 4_656 4_656
O2 La1 C10 89.29(16) 5_766 4_656
O1 La1 C10 64.18(15) . 4_656
O6 La1 C10 135.27(14) 5_756 4_656
O5 La1 C10 96.17(16) . 4_656
O3 La1 C10 97.41(16) 8 4_656
O7 La1 C10 92.73(15) . 4_656
O8 La1 C10 151.76(15) 2_755 4_656
O4 La1 C10 24.20(15) 4_656 4_656
O3 La1 C10 24.97(15) 4_656 4_656
N2 Ag1 N1 157.5(2) . .
C1 O1 La1 139.1(4) . .
C1 O2 La1 140.0(4) . 5_766
C14 O7 La1 119.6(4) . .
C13 O5 La1 118.1(4) . .
C5 N1 C4 117.1(6) . .
C5 N1 Ag1 120.8(5) . .
C4 N1 Ag1 121.3(5) . .
O1 C1 O2 126.4(5) . .
O1 C1 C2 117.3(6) . .
O2 C1 C2 116.3(5) . .
C3 C2 C6 118.1(6) . .
C3 C2 C1 120.7(6) . .
C6 C2 C1 121.1(5) . .
C5 C6 C2 119.0(6) . .
C5 C6 H6 120.5 . .
C2 C6 H6 120.5 . .
N1 C5 C6 123.5(7) . .
N1 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C2 C3 C4 119.0(6) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
N1 C4 C3 123.3(6) . .
N1 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
O8 C14 O7 126.7(6) . .
O8 C14 C14 116.6(6) . 2_755
O7 C14 C14 116.6(6) . 2_755
O6 C13 O5 125.9(6) . .
O6 C13 C13 117.3(7) . 5_756
O5 C13 C13 116.8(7) . 5_756
C12 N2 C7 116.0(6) . .
C12 N2 Ag1 124.8(5) . .
C7 N2 Ag1 119.1(4) . .
N2 C7 C8 123.7(6) . .
N2 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
N2 C12 C11 124.0(7) . .
N2 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
C9 C8 C7 118.9(7) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C9 C11 C12 119.3(7) . .
C9 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C9 C8 117.8(6) . .
C11 C9 C10 121.5(6) . .
C8 C9 C10 120.4(6) . .
C14 O8 La1 117.1(4) . 2_755
C13 O6 La1 118.2(4) . 5_756
O4 C10 O3 122.1(5) . .
O4 C10 C9 119.4(6) . .
O3 C10 C9 118.3(5) . .
O4 C10 La1 59.4(3) . 4_646
O3 C10 La1 66.7(3) . 4_646
C9 C10 La1 154.7(4) . 4_646
C10 O4 La1 96.4(4) . 4_646
C10 O3 La1 153.0(4) . 8_456
C10 O3 La1 88.3(4) . 4_646
La1 O3 La1 105.62(14) 8_456 4_646
H1W O1W H2W 77.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O2 2.463(4) 5_766
La1 O1 2.526(4) .
La1 O6 2.528(4) 5_756
La1 O5 2.530(4) .
La1 O3 2.566(4) 8
La1 O7 2.566(4) .
La1 O8 2.569(4) 2_755
La1 O4 2.606(4) 4_656
La1 O3 2.765(4) 4_656
La1 C10 3.008(6) 4_656
Ag1 N2 2.169(5) .
Ag1 N1 2.176(5) .
O1 C1 1.243(7) .
O2 C1 1.258(7) .
O2 La1 2.463(4) 5_766
O7 C14 1.257(7) .
O5 C13 1.254(7) .
N1 C5 1.327(9) .
N1 C4 1.329(9) .
C1 C2 1.510(8) .
C2 C3 1.369(8) .
C2 C6 1.382(9) .
C6 C5 1.373(9) .
C6 H6 0.9300 .
C5 H5 0.9300 .
C3 C4 1.385(9) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C14 O8 1.247(7) .
C14 C14 1.540(12) 2_755
C13 O6 1.247(7) .
C13 C13 1.550(12) 5_756
N2 C12 1.318(9) .
N2 C7 1.337(9) .
C7 C8 1.378(9) .
C7 H7 0.9300 .
C12 C11 1.376(9) .
C12 H12 0.9300 .
C8 C9 1.368(9) .
C8 H8 0.9300 .
C11 C9 1.367(9) .
C11 H11 0.9300 .
C9 C10 1.515(8) .
O8 La1 2.569(4) 2_755
O6 La1 2.528(4) 5_756
C10 O4 1.241(7) .
C10 O3 1.270(7) .
C10 La1 3.008(6) 4_646
O4 La1 2.606(4) 4_646
O3 La1 2.566(4) 8_456
O3 La1 2.765(4) 4_646
O1W H1W 0.5197 .
O1W H2W 0.5835 .
