#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211809.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_7211809
loop_
_publ_author_name
'Qiu, Yongcai'
'Liu, Zhihui'
'Mou, Jixia'
'Deng, Hong'
'Zeller, Matthias'
_publ_section_title
;
 Rationally designed and controlled syntheses of different series of
 4d--4f heterometallic coordination frameworks based on lanthanide
 carboxylate and Ag(IN)2 substructures
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              277
_journal_paper_doi               10.1039/b915025k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C14 H10 Ag Ce N2 O9'
_chemical_formula_weight         598.23
_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                 109.202(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.728(2)
_cell_length_b                   9.3675(10)
_cell_length_c                   17.4117(18)
_cell_measurement_reflns_used    3455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     3346.8(6)
_computing_cell_refinement       'Apex2 v2.1-4'
_computing_data_collection       'Apex2 v2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Apex2 v2.1-4'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18289
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.910
_exptl_absorpt_correction_T_max  0.5335
_exptl_absorpt_correction_T_min  0.4166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3822
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0448
_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)+(0.0372P)²+6.1422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2687
_reflns_number_total             3822
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b915025k.txt
_cod_data_source_block           4a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7211809
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
Ag1 Ag 0.17381(3) 0.43261(8) 0.14190(4) 0.0671(2) Uani 1 1 d .
C1 C 0.1138(5) 0.4156(8) 0.2780(6) 0.064(3) Uani 1 1 d .
H1 H 0.1167 0.5144 0.2746 0.077 Uiso 1 1 calc R
C2 C 0.0824(4) 0.3599(7) 0.3278(5) 0.051(2) Uani 1 1 d .
H2 H 0.0661 0.4204 0.3588 0.061 Uiso 1 1 calc R
C3 C 0.0750(3) 0.2128(7) 0.3321(4) 0.0308(14) Uani 1 1 d .
C4 C 0.1024(4) 0.1319(8) 0.2867(4) 0.0456(19) Uani 1 1 d .
H4 H 0.0990 0.0330 0.2872 0.055 Uiso 1 1 calc R
C5 C 0.1351(4) 0.1960(8) 0.2401(4) 0.048(2) Uani 1 1 d .
H5 H 0.1545 0.1383 0.2112 0.058 Uiso 1 1 calc R
C6 C 0.0396(3) 0.1481(7) 0.3841(4) 0.0331(15) Uani 1 1 d .
C7 C 0.2226(4) 0.5498(9) 0.0047(5) 0.068(3) Uani 1 1 d .
H7 H 0.1850 0.6049 -0.0079 0.082 Uiso 1 1 calc R
C8 C 0.2648(4) 0.5738(10) -0.0383(5) 0.067(3) Uani 1 1 d .
H8 H 0.2563 0.6456 -0.0773 0.081 Uiso 1 1 calc R
C9 C 0.3198(3) 0.4901(7) -0.0227(4) 0.0312(14) Uani 1 1 d .
C10 C 0.3259(4) 0.3808(8) 0.0316(5) 0.049(2) Uani 1 1 d .
H10 H 0.3593 0.3145 0.0395 0.059 Uiso 1 1 calc R
C11 C 0.2834(4) 0.3680(9) 0.0746(5) 0.052(2) Uani 1 1 d .
H11 H 0.2908 0.2967 0.1137 0.063 Uiso 1 1 calc R
C12 C 0.3724(3) 0.5224(7) -0.0577(4) 0.0318(15) Uani 1 1 d .
C13 C -0.0358(3) 0.4834(7) 0.4747(4) 0.0326(15) Uani 1 1 d .
C14 C 0.0373(3) 0.2495(6) 0.7699(4) 0.0299(14) Uani 1 1 d .
N1 N 0.1399(3) 0.3363(6) 0.2348(4) 0.0450(15) Uani 1 1 d .
N2 N 0.2326(3) 0.4527(7) 0.0627(4) 0.0502(16) Uani 1 1 d .
O1 O 0.0367(2) 0.2195(5) 0.4437(2) 0.0393(12) Uani 1 1 d .
O2 O 0.0174(2) 0.0255(4) 0.3653(3) 0.0380(11) Uani 1 1 d .
O3 O 0.3643(2) 0.6229(5) -0.1074(3) 0.0407(12) Uani 1 1 d .
O4 O 0.4250(2) 0.4519(4) -0.0332(2) 0.0322(10) Uani 1 1 d .
O5 O -0.0636(2) 0.5729(4) 0.4203(2) 0.0317(10) Uani 1 1 d .
O6 O -0.0608(2) 0.3742(4) 0.4922(3) 0.0346(10) Uani 1 1 d .
O7 O 0.0709(2) 0.2322(5) 0.7241(2) 0.0342(10) Uani 1 1 d .
O8 O 0.0583(2) 0.2681(5) 0.8458(2) 0.0360(11) Uani 1 1 d .
O1W O 0.2047(3) 0.3056(6) 0.7435(4) 0.0732(18) Uani 1 1 d D
H2W H 0.1687 0.2912 0.7520 0.110 Uiso 1 1 d RD
H1W H 0.2083 0.2469 0.7080 0.110 Uiso 1 1 d RD
Ce1 Ce 0.013624(17) 0.18477(3) 0.573541(19) 0.02576(12) Uani 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'
O O 0.0106 0.0060 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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
N2 Ag1 N1 156.7(2) . .
N1 C1 C2 123.1(7) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 120.1(7) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 116.0(6) . .
C4 C3 C6 122.3(6) . .
C2 C3 C6 121.7(6) . .
C3 C4 C5 120.4(7) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
N1 C5 C4 122.8(7) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
O2 C6 O1 126.0(6) . .
O2 C6 C3 116.5(6) . .
O1 C6 C3 117.5(6) . .
N2 C7 C8 123.8(7) . .
N2 C7 H7 118.1 . .
C8 C7 H7 118.1 . .
C7 C8 C9 119.1(7) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 116.2(6) . .
C10 C9 C12 121.4(6) . .
C8 C9 C12 122.2(6) . .
C9 C10 C11 120.8(7) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
N2 C11 C10 122.8(7) . .
N2 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
O3 C12 O4 122.1(6) . .
O3 C12 C9 118.9(6) . .
O4 C12 C9 119.0(6) . .
O3 C12 Ce1 59.2(3) . 4
O4 C12 Ce1 67.3(3) . 4
C9 C12 Ce1 155.3(4) . 4
O6 C13 O5 126.3(6) . .
O6 C13 C13 117.7(7) . 5_566
O5 C13 C13 115.9(7) . 5_566
O7 C14 O8 126.7(6) . .
O7 C14 C14 117.3(7) . 2_556
O8 C14 C14 116.0(7) . 2_556
C1 N1 C5 117.6(6) . .
C1 N1 Ag1 120.4(5) . .
C5 N1 Ag1 121.1(5) . .
C11 N2 C7 116.8(7) . .
C11 N2 Ag1 119.0(5) . .
C7 N2 Ag1 124.2(5) . .
C6 O1 Ce1 139.6(4) . .
C6 O2 Ce1 140.2(4) . 5_556
C12 O3 Ce1 96.3(4) . 4
C12 O4 Ce1 153.1(4) . 8
C12 O4 Ce1 87.7(4) . 4
Ce1 O4 Ce1 105.72(15) 8 4
C13 O5 Ce1 118.5(4) . 5_566
C13 O6 Ce1 118.0(4) . .
C14 O7 Ce1 119.2(4) . .
C14 O8 Ce1 117.4(4) . 2_556
H2W O1W H1W 109.5 . .
O2 Ce1 O1 131.96(15) 5_556 .
O2 Ce1 O6 126.89(15) 5_556 .
O1 Ce1 O6 71.32(15) . .
O2 Ce1 O5 153.18(13) 5_556 5_566
O1 Ce1 O5 72.97(14) . 5_566
O6 Ce1 O5 64.64(14) . 5_566
O2 Ce1 O4 70.15(14) 5_556 8_456
O1 Ce1 O4 74.46(14) . 8_456
O6 Ce1 O4 75.51(14) . 8_456
O5 Ce1 O4 134.61(13) 5_566 8_456
O2 Ce1 O8 72.44(15) 5_556 2_556
O1 Ce1 O8 143.57(15) . 2_556
O6 Ce1 O8 72.26(14) . 2_556
O5 Ce1 O8 91.96(14) 5_566 2_556
O4 Ce1 O8 95.95(14) 8_456 2_556
O2 Ce1 O7 78.63(14) 5_556 .
O1 Ce1 O7 137.35(15) . .
O6 Ce1 O7 117.74(14) . .
O5 Ce1 O7 74.87(13) 5_566 .
O4 Ce1 O7 147.00(14) 8_456 .
O8 Ce1 O7 63.78(14) 2_556 .
O2 Ce1 O3 97.43(16) 5_556 4_545
O1 Ce1 O3 74.85(15) . 4_545
O6 Ce1 O3 135.34(15) . 4_545
O5 Ce1 O3 78.23(15) 5_566 4_545
O4 Ce1 O3 121.85(14) 8_456 4_545
O8 Ce1 O3 135.47(14) 2_556 4_545
O7 Ce1 O3 71.75(14) . 4_545
O2 Ce1 O4 72.47(15) 5_556 4_545
O1 Ce1 O4 67.35(13) . 4_545
O6 Ce1 O4 133.75(13) . 4_545
O5 Ce1 O4 119.22(14) 5_566 4_545
O4 Ce1 O4 74.28(15) 8_456 4_545
O8 Ce1 O4 144.83(13) 2_556 4_545
O7 Ce1 O4 106.63(13) . 4_545
O3 Ce1 O4 48.48(13) 4_545 4_545
O2 Ce1 C12 89.19(17) 5_556 4_545
O1 Ce1 C12 64.10(16) . 4_545
O6 Ce1 C12 135.04(15) . 4_545
O5 Ce1 C12 96.01(16) 5_566 4_545
O4 Ce1 C12 97.30(16) 8_456 4_545
O8 Ce1 C12 152.07(15) 2_556 4_545
O7 Ce1 C12 92.57(15) . 4_545
O3 Ce1 C12 24.55(15) 4_545 4_545
O4 Ce1 C12 24.99(15) 4_545 4_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.173(6) .
Ag1 N1 2.181(6) .
C1 N1 1.311(9) .
C1 C2 1.371(10) .
C1 H1 0.9300 .
C2 C3 1.392(9) .
C2 H2 0.9300 .
C3 C4 1.365(9) .
C3 C6 1.495(9) .
C4 C5 1.378(9) .
C4 H4 0.9300 .
C5 N1 1.324(8) .
C5 H5 0.9300 .
C6 O2 1.247(7) .
C6 O1 1.254(7) .
C7 N2 1.323(9) .
C7 C8 1.379(11) .
C7 H7 0.9300 .
C8 C9 1.380(10) .
C8 H8 0.9300 .
C9 C10 1.370(9) .
C9 C12 1.492(9) .
C10 C11 1.372(10) .
C10 H10 0.9300 .
C11 N2 1.320(10) .
C11 H11 0.9300 .
C12 O3 1.252(7) .
C12 O4 1.266(7) .
C12 Ce1 2.995(7) 4
C13 O6 1.242(7) .
C13 O5 1.260(7) .
C13 C13 1.547(13) 5_566
C14 O7 1.257(7) .
C14 O8 1.260(7) .
C14 C14 1.537(13) 2_556
O1 Ce1 2.493(4) .
O2 Ce1 2.437(4) 5_556
O3 Ce1 2.587(5) 4
O4 Ce1 2.539(4) 8
O4 Ce1 2.765(4) 4
O5 Ce1 2.503(4) 5_566
O6 Ce1 2.503(4) .
O7 Ce1 2.544(4) .
O8 Ce1 2.544(4) 2_556
O1W H2W 0.8509 .
O1W H1W 0.8513 .
Ce1 O2 2.437(4) 5_556
Ce1 O5 2.503(4) 5_566
Ce1 O4 2.539(4) 8_456
Ce1 O8 2.544(4) 2_556
Ce1 O3 2.587(5) 4_545
Ce1 O4 2.765(4) 4_545
Ce1 C12 2.995(7) 4_545
