#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202894.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_7202894
loop_
_publ_author_name
'Gu, Xiaojun'
'Xue, Dongfeng'
_publ_section_title
;
 Self-assembly of 3-D 4d?4f coordination frameworks based on 1-D
 inorganic heterometallic chains and linear organic linkers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              471
_journal_paper_doi               10.1039/b704544a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C17 H9.5 Ag N2.5 Nd O9'
_chemical_formula_weight         644.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.265(5)
_cell_angle_beta                 101.038(4)
_cell_angle_gamma                96.057(5)
_cell_formula_units_Z            2
_cell_length_a                   7.350(3)
_cell_length_b                   10.453(4)
_cell_length_c                   11.652(4)
_cell_measurement_temperature    293(2)
_cell_volume                     855.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4748
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    4.209
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.773
_refine_diff_density_rms         0.245
_refine_ls_extinction_coef       0.0030(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3395
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+2.2088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                2678
_reflns_number_total             3395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b704544a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17 H9.50 Ag N2.50 Nd O9'
_cod_database_code               7202894
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Nd1 Nd 0.24274(6) 0.52743(5) 0.43165(4) 0.01492(19) Uani 1 1 d . . .
Ag1 Ag -0.21020(12) -0.25107(9) 0.21199(8) 0.0420(3) Uani 1 1 d . . .
O1 O 0.0399(8) 0.3713(6) 0.5032(6) 0.0196(14) Uani 1 1 d . . .
O3 O 0.4270(8) 0.3551(6) 0.4832(6) 0.0173(13) Uani 1 1 d . . .
O4 O 0.4395(10) 0.2357(7) 0.6250(6) 0.0335(17) Uani 1 1 d . . .
O5 O 0.4040(9) 0.4710(7) 0.2715(6) 0.0245(15) Uani 1 1 d . . .
N1 N -0.0111(11) -0.0751(8) 0.3056(8) 0.0269(19) Uani 1 1 d . . .
C1 C 0.1773(14) -0.0705(9) 0.3221(9) 0.026(2) Uani 1 1 d . . .
H1A H 0.2258 -0.1433 0.2883 0.01(2) Uiso 1 1 d R . .
C2 C 0.2991(13) 0.0382(9) 0.3873(9) 0.026(2) Uani 1 1 d . . .
H2A H 0.4274 0.0383 0.3949 0.04(3) Uiso 1 1 d R . .
C3 C 0.2334(12) 0.1490(9) 0.4424(8) 0.0192(19) Uani 1 1 d . . .
C4 C 0.0379(12) 0.1455(9) 0.4247(8) 0.0177(19) Uani 1 1 d . . .
C5 C -0.0760(14) 0.0307(9) 0.3554(9) 0.025(2) Uani 1 1 d . . .
H5A H -0.2052 0.0284 0.3434 0.01(2) Uiso 1 1 d R . .
C6 C -0.0540(12) 0.2558(9) 0.4738(8) 0.0175(19) Uani 1 1 d . . .
C7 C 0.3751(12) 0.2557(9) 0.5260(8) 0.0185(19) Uani 1 1 d . . .
O9 O 0.511(5) -0.022(3) -0.035(2) 0.066(7) Uani 0.50 1 d P . .
O10 O 0.543(5) 0.073(3) 0.126(4) 0.125(14) Uani 0.50 1 d P . .
N3 N 0.109(4) 0.0908(17) 0.0905(15) 0.099(7) Uani 0.50 1 d P . .
C15 C 0.186(3) 0.0105(16) 0.0183(15) 0.084(6) Uani 1 1 d . . .
C16 C 0.109(4) 0.0908(17) 0.0905(15) 0.099(7) Uani 0.50 1 d P . .
C17 C 0.387(8) 0.017(6) 0.037(7) 0.13(3) Uani 0.50 1 d PU . .
C18 C 0.082(4) -0.0843(17) -0.0770(17) 0.103(8) Uani 1 1 d . . .
O2 O 0.2149(8) 0.7645(6) 0.5068(6) 0.0233(15) Uani 1 1 d . . .
O6 O 0.3076(9) 0.5626(6) 0.6498(6) 0.0216(14) Uani 1 1 d . . .
O8 O 0.0304(9) 0.3675(6) 0.2566(6) 0.0251(15) Uani 1 1 d . . .
N2 N -0.4591(11) -0.3207(8) 0.0686(7) 0.0233(18) Uani 1 1 d . . .
C8 C -0.4443(12) -0.3577(9) -0.0453(8) 0.021(2) Uani 1 1 d . . .
C12 C -0.6336(13) -0.3295(10) 0.0910(8) 0.024(2) Uani 1 1 d . . .
H8A H -0.3249 -0.3535 -0.0615 0.03(3) Uiso 1 1 d R . .
C9 C -0.5956(12) -0.4013(9) -0.1399(8) 0.0197(19) Uani 1 1 d . . .
C10 C -0.7748(12) -0.4073(9) -0.1163(8) 0.020(2) Uani 1 1 d . . .
C13 C -0.5613(12) -0.4417(8) -0.2650(8) 0.0168(18) Uani 1 1 d . . .
C11 C -0.7899(14) -0.3706(9) 0.0004(9) 0.026(2) Uani 1 1 d . . .
C14 C -0.9479(12) -0.4536(9) -0.2138(8) 0.0178(19) Uani 1 1 d . . .
H11A H -0.9078 -0.3736 0.0183 0.05(3) Uiso 1 1 d R . .
H12A H -0.6479 -0.3077 0.1693 0.08(5) Uiso 1 1 d R . .
O7 O 0.0098(9) 0.5759(6) 0.2480(6) 0.0246(15) 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'
Ag Ag -0.8971 1.1015 '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'
Nd Nd -0.1943 3.0179 '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
_geom_angle_publ_flag
O5 Nd1 O6 138.5(2) . . ?
O5 Nd1 O3 73.7(2) . . ?
O6 Nd1 O3 74.4(2) . . ?
O5 Nd1 O1 125.3(2) . . ?
O6 Nd1 O1 67.7(2) . . ?
O3 Nd1 O1 72.9(2) . . ?
O5 Nd1 O2 119.7(2) . . ?
O6 Nd1 O2 73.4(2) . . ?
O3 Nd1 O2 140.8(2) . . ?
O1 Nd1 O2 113.7(2) . . ?
O5 Nd1 O3 76.2(2) . 2_666 ?
O6 Nd1 O3 70.4(2) . 2_666 ?
O3 Nd1 O3 75.0(2) . 2_666 ?
O1 Nd1 O3 132.3(2) . 2_666 ?
O2 Nd1 O3 73.51(19) . 2_666 ?
O5 Nd1 O8 69.0(2) . . ?
O6 Nd1 O8 137.4(2) . . ?
O3 Nd1 O8 91.4(2) . . ?
O1 Nd1 O8 69.8(2) . . ?
O2 Nd1 O8 127.6(2) . . ?
O3 Nd1 O8 145.1(2) 2_666 . ?
O5 Nd1 O1 146.4(2) . 2_566 ?
O6 Nd1 O1 73.9(2) . 2_566 ?
O3 Nd1 O1 136.44(19) . 2_566 ?
O1 Nd1 O1 67.8(2) . 2_566 ?
O2 Nd1 O1 50.75(19) . 2_566 ?
O3 Nd1 O1 120.07(19) 2_666 2_566 ?
O8 Nd1 O1 92.10(19) . 2_566 ?
O5 Nd1 O7 78.1(2) . . ?
O6 Nd1 O7 142.2(2) . . ?
O3 Nd1 O7 139.3(2) . . ?
O1 Nd1 O7 101.7(2) . . ?
O2 Nd1 O7 79.1(2) . . ?
O3 Nd1 O7 125.48(19) 2_666 . ?
O8 Nd1 O7 50.8(2) . . ?
O1 Nd1 O7 68.6(2) 2_566 . ?
O5 Nd1 C14 74.7(2) . 2_455 ?
O6 Nd1 C14 144.6(2) . 2_455 ?
O3 Nd1 C14 116.4(2) . 2_455 ?
O1 Nd1 C14 83.0(2) . 2_455 ?
O2 Nd1 C14 102.8(2) . 2_455 ?
O3 Nd1 C14 143.6(2) 2_666 2_455 ?
O8 Nd1 C14 25.4(2) . 2_455 ?
O1 Nd1 C14 77.0(2) 2_566 2_455 ?
O7 Nd1 C14 25.8(2) . 2_455 ?
O5 Nd1 C6 138.1(2) . 2_566 ?
O6 Nd1 C6 70.6(2) . 2_566 ?
O3 Nd1 C6 144.9(2) . 2_566 ?
O1 Nd1 C6 90.6(2) . 2_566 ?
O2 Nd1 C6 25.0(2) . 2_566 ?
O3 Nd1 C6 96.0(2) 2_666 2_566 ?
O8 Nd1 C6 112.1(2) . 2_566 ?
O1 Nd1 C6 25.8(2) 2_566 2_566 ?
O7 Nd1 C6 73.4(2) . 2_566 ?
C14 Nd1 C6 91.2(2) 2_455 2_566 ?
O5 Nd1 Nd1 70.93(15) . 2_666 ?
O6 Nd1 Nd1 67.57(14) . 2_666 ?
O3 Nd1 Nd1 38.15(14) . 2_666 ?
O1 Nd1 Nd1 104.38(14) . 2_666 ?
O2 Nd1 Nd1 107.43(15) . 2_666 ?
O3 Nd1 Nd1 36.84(13) 2_666 2_666 ?
O8 Nd1 Nd1 122.65(14) . 2_666 ?
O1 Nd1 Nd1 140.38(14) 2_566 2_666 ?
O7 Nd1 Nd1 147.37(14) . 2_666 ?
C14 Nd1 Nd1 142.26(17) 2_455 2_666 ?
C6 Nd1 Nd1 125.11(18) 2_566 2_666 ?
N2 Ag1 N1 142.9(3) . . ?
N2 Ag1 O7 115.0(3) . 1_545 ?
N1 Ag1 O7 97.9(3) . 1_545 ?
C6 O1 Nd1 142.6(6) . . ?
C6 O1 Nd1 91.7(5) . 2_566 ?
Nd1 O1 Nd1 112.2(2) . 2_566 ?
C7 O3 Nd1 127.5(5) . . ?
C7 O3 Nd1 117.1(5) . 2_666 ?
Nd1 O3 Nd1 105.0(2) . 2_666 ?
C13 O5 Nd1 135.2(6) 2 . ?
C5 N1 C1 117.5(8) . . ?
C5 N1 Ag1 119.1(7) . . ?
C1 N1 Ag1 123.3(6) . . ?
N1 C1 C2 122.1(9) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 121.1(9) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.4 . . ?
C2 C3 C4 117.1(9) . . ?
C2 C3 C7 117.7(8) . . ?
C4 C3 C7 124.9(8) . . ?
C5 C4 C3 117.8(8) . . ?
C5 C4 C6 118.4(8) . . ?
C3 C4 C6 123.8(8) . . ?
N1 C5 C4 124.3(9) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
O2 C6 O1 120.7(8) 2_566 . ?
O2 C6 C4 120.8(8) 2_566 . ?
O1 C6 C4 118.3(8) . . ?
O2 C6 Nd1 58.5(4) 2_566 2_566 ?
O1 C6 Nd1 62.5(4) . 2_566 ?
C4 C6 Nd1 179.0(7) . 2_566 ?
O4 C7 O3 126.1(9) . . ?
O4 C7 C3 117.2(8) . . ?
O3 C7 C3 116.5(8) . . ?
C17 O9 O9 114(10) 2_655 2_655 ?
C17 O9 O10 97(7) 2_655 2_655 ?
O9 O9 O10 149(8) 2_655 2_655 ?
C17 O9 C17 144(6) 2_655 . ?
O9 O9 C17 30(5) 2_655 . ?
O10 O9 C17 120(5) 2_655 . ?
O9 O10 C17 33(2) 2_655 . ?
C15 N3 C18 122(2) . 2 ?
N3 C15 C18 123(2) . . ?
N3 C15 C17 121(4) . . ?
C18 C15 C17 116(4) . . ?
O9 C17 O10 51(6) 2_655 . ?
O9 C17 O9 36(6) 2_655 . ?
O10 C17 O9 87(4) . . ?
O9 C17 C15 169(8) 2_655 . ?
O10 C17 C15 138(6) . . ?
O9 C17 C15 135(6) . . ?
C16 C18 N3 0(2) 2 2 ?
C16 C18 C15 115(2) 2 . ?
N3 C18 C15 115(2) 2 . ?
C6 O2 Nd1 96.5(5) 2_566 . ?
C13 O6 Nd1 139.3(6) 1_666 . ?
C14 O8 Nd1 95.3(5) 2_455 . ?
C8 N2 C12 117.4(8) . . ?
C8 N2 Ag1 121.1(6) . . ?
C12 N2 Ag1 121.5(6) . . ?
N2 C8 C9 123.9(8) . . ?
N2 C8 H8A 118.1 . . ?
C9 C8 H8A 118.0 . . ?
N2 C12 C11 121.3(9) . . ?
N2 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C8 C9 C10 118.3(8) . . ?
C8 C9 C13 119.2(8) . . ?
C10 C9 C13 122.6(8) . . ?
C11 C10 C9 117.8(9) . . ?
C11 C10 C14 120.2(8) . . ?
C9 C10 C14 122.0(8) . . ?
O5 C13 O6 127.0(8) 2 1_444 ?
O5 C13 C9 116.2(8) 2 . ?
O6 C13 C9 116.7(8) 1_444 . ?
C10 C11 C12 121.2(9) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
O8 C14 O7 122.1(8) 2_455 2_455 ?
O8 C14 C10 117.6(8) 2_455 . ?
O7 C14 C10 120.3(8) 2_455 . ?
O8 C14 Nd1 59.4(5) 2_455 2_455 ?
O7 C14 Nd1 64.0(5) 2_455 2_455 ?
C10 C14 Nd1 169.6(6) . 2_455 ?
C14 O7 Ag1 120.4(5) 2_455 1_565 ?
C14 O7 Nd1 90.2(5) 2_455 . ?
Ag1 O7 Nd1 136.3(3) 1_565 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O5 2.416(6) . ?
Nd1 O6 2.447(6) . ?
Nd1 O3 2.455(6) . ?
Nd1 O1 2.455(6) . ?
Nd1 O2 2.520(6) . ?
Nd1 O3 2.529(6) 2_666 ?
Nd1 O8 2.530(7) . ?
Nd1 O1 2.607(6) 2_566 ?
Nd1 O7 2.633(6) . ?
Nd1 C14 2.929(9) 2_455 ?
Nd1 C6 2.938(8) 2_566 ?
Nd1 Nd1 3.9551(16) 2_666 ?
Ag1 N2 2.187(8) . ?
Ag1 N1 2.195(8) . ?
Ag1 O7 2.587(6) 1_545 ?
O1 C6 1.280(10) . ?
O1 Nd1 2.607(6) 2_566 ?
O3 C7 1.284(11) . ?
O3 Nd1 2.529(6) 2_666 ?
O4 C7 1.223(11) . ?
O5 C13 1.239(10) 2 ?
N1 C5 1.333(12) . ?
N1 C1 1.355(12) . ?
C1 C2 1.374(14) . ?
C1 H1A 0.9299 . ?
C2 C3 1.400(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.407(12) . ?
C3 C7 1.502(13) . ?
C4 C5 1.406(13) . ?
C4 C6 1.480(11) . ?
C5 H5A 0.9300 . ?
C6 O2 1.249(10) 2_566 ?
C6 Nd1 2.938(8) 2_566 ?
O9 C17 0.76(5) 2_655 ?
O9 O9 0.91(4) 2_655 ?
O9 O10 1.08(4) 2_655 ?
O9 C17 1.40(6) . ?
O10 O9 1.08(4) 2_655 ?
O10 C17 1.38(8) . ?
N3 C15 1.33(2) . ?
N3 C18 1.38(3) 2 ?
C15 C18 1.39(3) . ?
C15 C17 1.44(6) . ?
C17 O9 0.76(5) 2_655 ?
C18 C16 1.38(3) 2 ?
C18 N3 1.38(3) 2 ?
O2 C6 1.249(10) 2_566 ?
O6 C13 1.255(11) 1_666 ?
O8 C14 1.260(11) 2_455 ?
N2 C8 1.344(12) . ?
N2 C12 1.354(12) . ?
C8 C9 1.380(13) . ?
C8 H8A 0.9301 . ?
C12 C11 1.375(13) . ?
C12 H12A 0.9290 . ?
C9 C10 1.393(12) . ?
C9 C13 1.520(12) . ?
C10 C11 1.374(13) . ?
C10 C14 1.505(13) . ?
C13 O5 1.239(10) 2 ?
C13 O6 1.255(11) 1_444 ?
C11 H11A 0.9280 . ?
C14 O8 1.260(11) 2_455 ?
C14 O7 1.275(11) 2_455 ?
C14 Nd1 2.929(9) 2_455 ?
O7 C14 1.275(11) 2_455 ?
O7 Ag1 2.587(6) 1_565 ?
