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#$Date: 2016-03-24 02:23:47 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179576 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/41/4504130.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_4504130
loop_
_publ_author_name
'Gu, Xiaojun'
'Xue, Dongfeng'
_publ_section_title
;
 Incorporating Metal Clusters into Three-Dimensional Ln(III)−Cu(I)
 Coordination Frameworks through Linear Ligands
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1726
_journal_paper_doi               10.1021/cg060836z
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C14 H10 Cu N2 Nd O9'
_chemical_formula_weight         558.02
_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                 106.404(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.148(3)
_cell_length_b                   9.2771(16)
_cell_length_c                   17.264(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3249.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8796
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.525
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.00008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0201
_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)+(0.0231P)²+6.0470P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0504
_reflns_number_gt                3061
_reflns_number_total             3326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060836zsi20061123_030933.cif
_cod_data_source_block           2
_cod_original_cell_volume        3249.1(9)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504130
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd -0.013707(7) 0.683938(14) 0.426829(8) 0.01733(6) Uani 1 1 d . . .
N2 N -0.22266(14) 1.0462(4) 0.43124(18) 0.0469(8) Uani 1 1 d . . .
N1 N -0.13413(14) 1.1547(3) 0.28122(18) 0.0399(7) Uani 1 1 d . . .
C6 C -0.08130(19) 1.1330(4) 0.1769(2) 0.0441(9) Uani 1 1 d . . .
H6A H -0.0660 1.0732 0.1429 0.053 Uiso 1 1 calc R A .
C5 C -0.07519(14) 1.2800(3) 0.17308(17) 0.0229(6) Uani 1 1 d . A .
C4 C -0.10079(17) 1.3638(4) 0.2226(2) 0.0368(8) Uani 1 1 d . . .
H4A H -0.0981 1.4637 0.2210 0.044 Uiso 1 1 calc R A .
C3 C -0.13054(18) 1.2974(4) 0.2746(2) 0.0425(9) Uani 1 1 d . A .
H3A H -0.1490 1.3549 0.3067 0.051 Uiso 1 1 calc R . .
C7 C -0.1104(2) 1.0757(4) 0.2319(3) 0.0576(12) Uani 1 1 d . A .
H7A H -0.1135 0.9759 0.2347 0.069 Uiso 1 1 calc R . .
C9 C -0.27606(18) 1.1290(5) 0.4164(3) 0.0574(12) Uani 1 1 d . A .
H9A H -0.2819 1.1997 0.3769 0.069 Uiso 1 1 calc R . .
C13 C -0.2140(2) 0.9514(5) 0.4907(3) 0.0686(15) Uani 1 1 d . A .
H13A H -0.1754 0.8972 0.5046 0.082 Uiso 1 1 calc R . .
C12 C -0.25993(19) 0.9297(5) 0.5330(3) 0.0583(12) Uani 1 1 d . . .
H12A H -0.2525 0.8606 0.5736 0.070 Uiso 1 1 calc R A .
C10 C -0.32301(16) 1.1148(4) 0.4570(2) 0.0498(10) Uani 1 1 d . . .
H10A H -0.3593 1.1762 0.4452 0.060 Uiso 1 1 calc R A .
C1 C 0.03775(13) 0.7438(3) 0.26829(16) 0.0199(5) Uani 1 1 d . . .
C2 C -0.03630(13) 1.0160(3) 0.47647(16) 0.0209(6) Uani 1 1 d . . .
Cu1 Cu -0.16642(14) 1.0540(4) 0.3597(2) 0.0515(6) Uani 0.613(7) 1 d P A 1
Cu1' Cu -0.1605(2) 1.1004(5) 0.3762(3) 0.0515(6) Uani 0.387(7) 1 d P A 2
O1W O -0.2051(2) 0.8093(4) 0.2674(3) 0.0985(13) Uani 1 1 d . . .
O1 O 0.05847(10) 0.7652(2) 0.34269(11) 0.0270(4) Uani 1 1 d . . .
O4 O -0.06455(9) 0.9283(2) 0.42293(11) 0.0252(4) Uani 1 1 d . . .
O2 O -0.07140(9) 0.7264(2) 0.28032(12) 0.0247(4) Uani 1 1 d . . .
O3 O -0.06124(9) 1.1281(2) 0.49559(12) 0.0268(4) Uani 1 1 d . . .
C11 C -0.31652(14) 1.0109(3) 0.51462(18) 0.0273(6) Uani 1 1 d . A .
C14 C -0.37218(13) 0.9783(3) 0.55078(16) 0.0232(6) Uani 1 1 d . . .
O7 O -0.36559(10) 0.8763(3) 0.59935(13) 0.0330(5) Uani 1 1 d . . .
O8 O -0.42493(9) 1.0498(2) 0.52724(12) 0.0255(4) Uani 1 1 d . . .
C8 C -0.04066(14) 1.3489(3) 0.11714(16) 0.0218(6) Uani 1 1 d . . .
O5 O -0.03863(11) 1.2773(2) 0.05645(12) 0.0309(5) Uani 1 1 d . . .
O6 O -0.01764(10) 1.4726(2) 0.13561(12) 0.0289(5) 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'
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'
Cu Cu 0.3201 1.2651 '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
O6 Nd1 O5 132.72(7) 2_545 6_576
O6 Nd1 O3 126.66(7) 2_545 5_576
O5 Nd1 O3 71.04(7) 6_576 5_576
O6 Nd1 O8 70.04(7) 2_545 3_545
O5 Nd1 O8 75.78(7) 6_576 3_545
O3 Nd1 O8 74.63(7) 5_576 3_545
O6 Nd1 O4 153.18(7) 2_545 .
O5 Nd1 O4 72.05(7) 6_576 .
O3 Nd1 O4 65.26(6) 5_576 .
O8 Nd1 O4 134.68(6) 3_545 .
O6 Nd1 O1 72.34(7) 2_545 .
O5 Nd1 O1 143.57(7) 6_576 .
O3 Nd1 O1 72.54(7) 5_576 .
O8 Nd1 O1 95.21(6) 3_545 .
O4 Nd1 O1 92.25(7) . .
O6 Nd1 O2 78.14(7) 2_545 .
O5 Nd1 O2 136.39(7) 6_576 .
O3 Nd1 O2 119.25(7) 5_576 .
O8 Nd1 O2 146.49(6) 3_545 .
O4 Nd1 O2 75.39(6) . .
O1 Nd1 O2 64.55(6) . .
O6 Nd1 O7 97.54(8) 2_545 7_466
O5 Nd1 O7 74.37(7) 6_576 7_466
O3 Nd1 O7 135.38(7) 5_576 7_466
O8 Nd1 O7 122.51(7) 3_545 7_466
O4 Nd1 O7 77.92(7) . 7_466
O1 Nd1 O7 135.57(6) . 7_466
O2 Nd1 O7 71.05(6) . 7_466
O6 Nd1 O8 72.60(7) 2_545 7_466
O5 Nd1 O8 67.36(6) 6_576 7_466
O3 Nd1 O8 132.77(6) 5_576 7_466
O8 Nd1 O8 74.40(7) 3_545 7_466
O4 Nd1 O8 119.14(6) . 7_466
O1 Nd1 O8 144.90(6) . 7_466
O2 Nd1 O8 106.20(6) . 7_466
O7 Nd1 O8 48.95(6) 7_466 7_466
O6 Nd1 C14 88.98(7) 2_545 7_466
O5 Nd1 C14 64.20(7) 6_576 7_466
O3 Nd1 C14 135.02(7) 5_576 7_466
O8 Nd1 C14 97.86(7) 3_545 7_466
O4 Nd1 C14 95.98(7) . 7_466
O1 Nd1 C14 151.93(7) . 7_466
O2 Nd1 C14 91.67(7) . 7_466
O7 Nd1 C14 24.64(7) 7_466 7_466
O8 Nd1 C14 25.19(7) 7_466 7_466
C13 N2 C9 117.2(3) . .
C13 N2 Cu1' 126.9(3) . .
C9 N2 Cu1' 115.0(3) . .
C13 N2 Cu1 122.8(3) . .
C9 N2 Cu1 119.7(3) . .
Cu1' N2 Cu1 15.26(12) . .
C7 N1 C3 117.0(3) . .
C7 N1 Cu1 117.3(3) . .
C3 N1 Cu1 125.6(3) . .
C7 N1 Cu1' 130.6(3) . .
C3 N1 Cu1' 111.5(3) . .
Cu1 N1 Cu1' 15.22(12) . .
C5 C6 C7 118.9(3) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C6 C5 C4 118.2(3) . .
C6 C5 C8 121.4(3) . .
C4 C5 C8 120.4(3) . .
C5 C4 C3 119.0(3) . .
C5 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
N1 C3 C4 123.1(3) . .
N1 C3 H3A 118.4 . .
C4 C3 H3A 118.4 . .
N1 C7 C6 123.7(3) . .
N1 C7 H7A 118.2 . .
C6 C7 H7A 118.2 . .
N2 C9 C10 122.9(3) . .
N2 C9 H9A 118.5 . .
C10 C9 H9A 118.5 . .
N2 C13 C12 122.7(3) . .
N2 C13 H13A 118.7 . .
C12 C13 H13A 118.7 . .
C11 C12 C13 119.6(3) . .
C11 C12 H12A 120.2 . .
C13 C12 H12A 120.2 . .
C11 C10 C9 120.1(3) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
O1 C1 O2 127.4(3) . 2
O1 C1 C1 116.3(3) . 2
O2 C1 C1 116.3(3) 2 2
O4 C2 O3 126.0(2) . .
O4 C2 C2 117.3(3) . 5_576
O3 C2 C2 116.8(3) . 5_576
N1 Cu1 N2 150.4(2) . .
N1 Cu1 O4 95.97(14) . .
N2 Cu1 O4 108.74(16) . .
N2 Cu1' N1 153.9(3) . .
C1 O1 Nd1 117.01(17) . .
C2 O4 Cu1 101.44(19) . .
C2 O4 Nd1 117.28(16) . .
Cu1 O4 Nd1 140.30(13) . .
C1 O2 Nd1 119.22(17) 2 .
C2 O3 Nd1 118.30(17) . 5_576
C10 C11 C12 117.2(3) . .
C10 C11 C14 120.9(3) . .
C12 C11 C14 121.7(3) . .
O7 C14 O8 122.4(2) . .
O7 C14 C11 118.6(3) . .
O8 C14 C11 118.9(2) . .
O7 C14 Nd1 57.75(14) . 7_466
O8 C14 Nd1 68.31(15) . 7_466
C11 C14 Nd1 156.17(19) . 7_466
C14 O7 Nd1 97.61(17) . 7_466
C14 O8 Nd1 155.21(18) . 3_455
C14 O8 Nd1 86.50(16) . 7_466
Nd1 O8 Nd1 105.60(7) 3_455 7_466
O5 C8 O6 126.6(2) . .
O5 C8 C5 116.7(2) . .
O6 C8 C5 116.7(2) . .
C8 O5 Nd1 138.50(18) . 6_575
C8 O6 Nd1 139.93(18) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O6 2.4184(19) 2_545
Nd1 O5 2.466(2) 6_576
Nd1 O3 2.479(2) 5_576
Nd1 O8 2.498(2) 3_545
Nd1 O4 2.5015(19) .
Nd1 O1 2.5022(19) .
Nd1 O2 2.510(2) .
Nd1 O7 2.526(2) 7_466
Nd1 O8 2.756(2) 7_466
Nd1 C14 2.961(3) 7_466
N2 C13 1.324(5) .
N2 C9 1.330(5) .
N2 Cu1' 1.895(5) .
N2 Cu1 1.944(4) .
N1 C7 1.325(5) .
N1 C3 1.333(4) .
N1 Cu1 1.922(4) .
N1 Cu1' 1.941(5) .
C6 C5 1.373(4) .
C6 C7 1.376(4) .
C6 H6A 0.9300 .
C5 C4 1.374(4) .
C5 C8 1.507(4) .
C4 C3 1.380(4) .
C4 H4A 0.9300 .
C3 H3A 0.9300 .
C7 H7A 0.9300 .
C9 C10 1.374(5) .
C9 H9A 0.9300 .
C13 C12 1.385(5) .
C13 H13A 0.9300 .
C12 C11 1.373(4) .
C12 H12A 0.9300 .
C10 C11 1.364(4) .
C10 H10A 0.9300 .
C1 O1 1.250(3) .
C1 O2 1.255(3) 2
C1 C1 1.542(5) 2
C2 O4 1.250(3) .
C2 O3 1.251(3) .
C2 C2 1.550(5) 5_576
Cu1 O4 2.422(4) .
O2 C1 1.255(3) 2
O3 Nd1 2.479(2) 5_576
C11 C14 1.511(4) .
C14 O7 1.246(3) .
C14 O8 1.263(3) .
C14 Nd1 2.961(3) 7_466
O7 Nd1 2.526(2) 7_466
O8 Nd1 2.498(2) 3_455
O8 Nd1 2.756(2) 7_466
C8 O5 1.251(3) .
C8 O6 1.252(3) .
O5 Nd1 2.466(2) 6_575
O6 Nd1 2.4184(19) 2_565
