#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211812.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_7211812
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_moiety         'C15 H12 Ag N2 Nd O9'
_chemical_formula_sum            'C15 H12 Ag N2 Nd O9'
_chemical_formula_weight         616.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.648(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5983(1)
_cell_length_b                   18.8221(2)
_cell_length_c                   12.1000(2)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.36
_cell_volume                     1657.96(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12851
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_T_max  0.4375
_exptl_absorpt_correction_T_min  0.3543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2.1-4 (Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0217
_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)+(0.0225P)²+1.5716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                2673
_reflns_number_total             2972
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b915025k.txt
_cod_data_source_block           5b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7211812
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 -0.28618(4) 0.011764(15) 0.52206(3) 0.03051(9) Uani 1 1 d .
C1 C -0.0742(5) 0.1463(2) 0.6405(3) 0.0308(9) Uani 1 1 d .
H1 H -0.0611 0.1198 0.7072 0.037 Uiso 1 1 calc R
C2 C 0.0119(5) 0.21172(19) 0.6494(3) 0.0272(9) Uani 1 1 d .
H2 H 0.0818 0.2283 0.7209 0.033 Uiso 1 1 calc R
C3 C -0.0065(4) 0.25217(18) 0.5518(3) 0.0199(8) Uani 1 1 d .
C4 C -0.1164(5) 0.22583(18) 0.4477(3) 0.0235(8) Uani 1 1 d .
H4 H -0.1347 0.2522 0.3803 0.028 Uiso 1 1 calc R
C5 C -0.1985(5) 0.16002(19) 0.4452(3) 0.0251(9) Uani 1 1 d .
H5 H -0.2725 0.1432 0.3749 0.030 Uiso 1 1 calc R
C6 C 0.0885(4) 0.32321(18) 0.5572(3) 0.0200(8) Uani 1 1 d .
C7 C -0.3301(5) -0.14707(19) 0.5626(3) 0.0266(9) Uani 1 1 d .
H7 H -0.2705 -0.1335 0.6379 0.032 Uiso 1 1 calc R
C8 C -0.3851(5) -0.21726(19) 0.5413(3) 0.0242(9) Uani 1 1 d .
H8 H -0.3594 -0.2501 0.6012 0.029 Uiso 1 1 calc R
C9 C -0.4785(4) -0.23800(18) 0.4305(3) 0.0188(8) Uani 1 1 d .
C10 C -0.5063(5) -0.18737(19) 0.3442(3) 0.0258(9) Uani 1 1 d .
H10 H -0.5664 -0.1996 0.2682 0.031 Uiso 1 1 calc R
C11 C -0.4451(5) -0.1192(2) 0.3709(3) 0.0271(9) Uani 1 1 d .
H11 H -0.4638 -0.0861 0.3116 0.033 Uiso 1 1 calc R
C12 C -0.5582(5) -0.31235(18) 0.4042(3) 0.0204(8) Uani 1 1 d .
C13 C 0.6719(5) 0.48103(18) 0.7033(3) 0.0177(8) Uani 1 1 d .
C14 C 0.8740(5) 0.4749(2) 0.7672(3) 0.0328(10) Uani 1 1 d .
H14A H 0.9007 0.5100 0.8285 0.039 Uiso 1 1 calc R
H14B H 0.8931 0.4286 0.8038 0.039 Uiso 1 1 calc R
C15 C 1.0151(4) 0.48356(17) 0.7031(3) 0.0177(8) Uani 1 1 d .
H1W H 0.363(4) 0.6059(18) 0.562(3) 0.027 Uiso 1 1 d D
H2W H 0.203(2) 0.6076(17) 0.579(3) 0.027 Uiso 1 1 d D
N1 N -0.1767(4) 0.11943(16) 0.5385(3) 0.0250(7) Uani 1 1 d .
N2 N -0.3593(4) -0.09824(15) 0.4792(3) 0.0246(7) Uani 1 1 d .
Nd1 Nd 0.28344(2) 0.458028(9) 0.566988(16) 0.01384(7) Uani 1 1 d .
O1 O 0.1953(3) 0.34303(13) 0.6515(2) 0.0251(6) Uani 1 1 d .
O2 O 0.0561(3) 0.35976(12) 0.4663(2) 0.0235(6) Uani 1 1 d .
O3 O -0.4755(3) -0.36206(12) 0.4717(2) 0.0219(6) Uani 1 1 d .
O4 O -0.6984(4) -0.31867(14) 0.3236(2) 0.0366(7) Uani 1 1 d .
O5 O 0.5575(3) 0.45789(12) 0.7508(2) 0.0212(6) Uani 1 1 d .
O6 O 0.6205(3) 0.50966(13) 0.6040(2) 0.0203(5) Uani 1 1 d .
O7 O 0.9674(3) 0.48572(13) 0.5944(2) 0.0211(6) Uani 1 1 d .
O8 O 1.1809(3) 0.48469(13) 0.7593(2) 0.0225(6) Uani 1 1 d .
O1W O 0.3030(3) 0.58867(13) 0.6012(2) 0.0213(6) Uani 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'
Nd Nd -0.1943 3.0179 '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 167.31(12) . .
N2 Ag1 O8 92.27(10) . 2_646
N1 Ag1 O8 95.27(10) . 2_646
N2 Ag1 Ag1 69.27(8) . 3_456
N1 Ag1 Ag1 119.45(8) . 3_456
O8 Ag1 Ag1 98.43(5) 2_646 3_456
N1 C1 C2 122.6(4) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 117.9(3) . .
C2 C3 C6 121.4(3) . .
C4 C3 C6 120.7(3) . .
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.2(3) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
O1 C6 O2 123.1(3) . .
O1 C6 C3 118.7(3) . .
O2 C6 C3 118.2(3) . .
N2 C7 C8 122.6(3) . .
N2 C7 H7 118.7 . .
C8 C7 H7 118.7 . .
C9 C8 C7 119.5(3) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 117.6(3) . .
C8 C9 C12 121.7(3) . .
C10 C9 C12 120.6(3) . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
N2 C11 C10 122.8(3) . .
N2 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
O4 C12 O3 126.2(3) . .
O4 C12 C9 117.3(3) . .
O3 C12 C9 116.4(3) . .
O5 C13 O6 121.1(3) . .
O5 C13 C14 118.5(3) . .
O6 C13 C14 120.4(3) . .
C15 C14 C13 119.9(3) . .
C15 C14 H14A 107.3 . .
C13 C14 H14A 107.3 . .
C15 C14 H14B 107.3 . .
C13 C14 H14B 107.3 . .
H14A C14 H14B 106.9 . .
O8 C15 O7 120.7(3) . .
O8 C15 C14 118.6(3) . .
O7 C15 C14 120.5(3) . .
O8 C15 Nd1 64.15(19) . 1_655
O7 C15 Nd1 58.02(17) . 1_655
C14 C15 Nd1 164.4(3) . 1_655
C5 N1 C1 117.2(3) . .
C5 N1 Ag1 120.3(2) . .
C1 N1 Ag1 122.4(3) . .
C7 N2 C11 117.6(3) . .
C7 N2 Ag1 120.0(2) . .
C11 N2 Ag1 122.2(2) . .
O3 Nd1 O6 71.64(8) 3_556 3_666
O3 Nd1 O1W 138.52(8) 3_556 .
O6 Nd1 O1W 82.98(8) 3_666 .
O3 Nd1 O7 121.19(8) 3_556 3_666
O6 Nd1 O7 65.65(8) 3_666 3_666
O1W Nd1 O7 73.25(8) . 3_666
O3 Nd1 O1 72.05(8) 3_556 .
O6 Nd1 O1 135.96(8) 3_666 .
O1W Nd1 O1 141.00(8) . .
O7 Nd1 O1 115.77(8) 3_666 .
O3 Nd1 O7 143.50(8) 3_556 1_455
O6 Nd1 O7 124.88(7) 3_666 1_455
O1W Nd1 O7 77.98(8) . 1_455
O7 Nd1 O7 59.39(10) 3_666 1_455
O1 Nd1 O7 76.06(8) . 1_455
O3 Nd1 O5 77.64(8) 3_556 .
O6 Nd1 O5 111.44(8) 3_666 .
O1W Nd1 O5 82.10(7) . .
O7 Nd1 O5 155.34(7) 3_666 .
O1 Nd1 O5 83.90(7) . .
O7 Nd1 O5 116.30(8) 1_455 .
O3 Nd1 O2 74.72(8) 3_556 .
O6 Nd1 O2 95.71(8) 3_666 .
O1W Nd1 O2 141.67(7) . .
O7 Nd1 O2 71.48(8) 3_666 .
O1 Nd1 O2 50.83(8) . .
O7 Nd1 O2 71.53(8) 1_455 .
O5 Nd1 O2 132.25(7) . .
O3 Nd1 O6 72.75(7) 3_556 .
O6 Nd1 O6 63.06(9) 3_666 .
O1W Nd1 O6 66.55(7) . .
O7 Nd1 O6 116.93(7) 3_666 .
O1 Nd1 O6 126.27(7) . .
O7 Nd1 O6 142.75(8) 1_455 .
O5 Nd1 O6 49.63(8) . .
O2 Nd1 O6 145.43(8) . .
O3 Nd1 O8 129.46(8) 3_556 1_455
O6 Nd1 O8 154.98(8) 3_666 1_455
O1W Nd1 O8 72.06(8) . 1_455
O7 Nd1 O8 104.29(7) 3_666 1_455
O1 Nd1 O8 68.95(8) . 1_455
O7 Nd1 O8 48.78(7) 1_455 1_455
O5 Nd1 O8 67.54(7) . 1_455
O2 Nd1 O8 102.71(8) . 1_455
O6 Nd1 O8 106.79(7) . 1_455
O3 Nd1 C15 139.26(8) 3_556 1_455
O6 Nd1 C15 146.44(8) 3_666 1_455
O1W Nd1 C15 76.61(8) . 1_455
O7 Nd1 C15 82.94(9) 3_666 1_455
O1 Nd1 C15 67.69(9) . 1_455
O7 Nd1 C15 24.61(8) 1_455 1_455
O5 Nd1 C15 91.97(8) . 1_455
O2 Nd1 C15 84.62(9) . 1_455
O6 Nd1 C15 128.50(8) . 1_455
O8 Nd1 C15 24.54(8) 1_455 1_455
C6 O1 Nd1 93.6(2) . .
C6 O2 Nd1 92.4(2) . .
C12 O3 Nd1 128.8(2) . 3_556
C13 O5 Nd1 95.7(2) . .
C13 O6 Nd1 144.6(2) . 3_666
C13 O6 Nd1 91.4(2) . .
Nd1 O6 Nd1 116.94(9) 3_666 .
C15 O7 Nd1 138.1(2) . 3_666
C15 O7 Nd1 97.37(19) . 1_655
Nd1 O7 Nd1 120.61(10) 3_666 1_655
C15 O8 Ag1 121.9(2) . 2_656
C15 O8 Nd1 91.3(2) . 1_655
Ag1 O8 Nd1 146.72(9) 2_656 1_655
Nd1 O1W H1W 108(3) . .
Nd1 O1W H2W 112(3) . .
H1W O1W H2W 105.2(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.168(3) .
Ag1 N1 2.178(3) .
Ag1 O8 2.585(2) 2_646
Ag1 Ag1 3.1694(6) 3_456
C1 N1 1.355(5) .
C1 C2 1.383(5) .
C1 H1 0.9300 .
C2 C3 1.378(5) .
C2 H2 0.9300 .
C3 C4 1.388(5) .
C3 C6 1.512(5) .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 N1 1.334(5) .
C5 H5 0.9300 .
C6 O1 1.252(4) .
C6 O2 1.261(4) .
C7 N2 1.336(5) .
C7 C8 1.387(5) .
C7 H7 0.9300 .
C8 C9 1.381(5) .
C8 H8 0.9300 .
C9 C10 1.385(5) .
C9 C12 1.522(5) .
C10 C11 1.372(5) .
C10 H10 0.9300 .
C11 N2 1.344(5) .
C11 H11 0.9300 .
C12 O4 1.226(4) .
C12 O3 1.282(4) .
C13 O5 1.250(4) .
C13 O6 1.272(4) .
C13 C14 1.513(5) .
C14 C15 1.501(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O8 1.248(4) .
C15 O7 1.262(4) .
C15 Nd1 3.004(4) 1_655
Nd1 O3 2.450(2) 3_556
Nd1 O6 2.459(2) 3_666
Nd1 O1W 2.491(2) .
Nd1 O7 2.537(2) 3_666
Nd1 O1 2.564(2) .
Nd1 O7 2.570(2) 1_455
Nd1 O5 2.574(2) .
Nd1 O2 2.585(2) .
Nd1 O6 2.655(2) .
Nd1 O8 2.705(3) 1_455
Nd1 C15 3.004(4) 1_455
O3 Nd1 2.450(2) 3_556
O6 Nd1 2.459(2) 3_666
O7 Nd1 2.537(2) 3_666
O7 Nd1 2.570(2) 1_655
O8 Ag1 2.585(2) 2_656
O8 Nd1 2.705(3) 1_655
O1W H1W 0.813(10) .
O1W H2W 0.814(10) .
