#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:46:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202402.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_7202402
loop_
_publ_author_name
'Liu, Cai-Ming'
'Zuo, Jing-Lin'
'Zhang, De-Qing'
'Zhu, Dao-Ben'
_publ_section_title
;
 Carboxylic acid-dependent assembly of neodymium--organic frameworks
 with attractive topologies and second-order nonlinear optical and/or
 magnetic properties
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1674
_journal_paper_doi               10.1039/b811524a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C18 H20 N3 Nd O13'
_chemical_formula_weight         630.61
_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                66.45(3)
_cell_angle_beta                 85.96(3)
_cell_angle_gamma                78.70(3)
_cell_formula_units_Z            2
_cell_length_a                   9.180(2)
_cell_length_b                   10.517(2)
_cell_length_c                   13.026(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1130.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area dtetector'
_diffrn_measurement_method       'phi and omega 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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6924
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    2.371
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.750497
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0192
_refine_ls_R_factor_gt           0.0185
_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)+(0.0236P)²+0.7488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                4272
_reflns_number_total             4400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811524a.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1130.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202402
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 -0.222208(11) -0.002763(11) 0.966834(9) 0.01744(5) Uani 1 1 d . . .
C1 C -0.0153(2) 0.1487(2) 0.78232(19) 0.0222(4) Uani 1 1 d . . .
C2 C 0.0613(2) 0.2288(2) 0.67852(19) 0.0233(5) Uani 1 1 d . . .
C3 C -0.0032(3) 0.2754(3) 0.5713(2) 0.0319(5) Uani 1 1 d . . .
H3A H -0.0946 0.2537 0.5648 0.038 Uiso 1 1 calc R . .
C4 C 0.0659(3) 0.3512(3) 0.4779(2) 0.0381(6) Uani 1 1 d . . .
H4A H 0.0228 0.3787 0.4080 0.046 Uiso 1 1 calc R . .
C5 C 0.2047(3) 0.3895(3) 0.4857(2) 0.0307(5) Uani 1 1 d . . .
C6 C 0.1971(3) 0.2588(3) 0.6845(2) 0.0272(5) Uani 1 1 d . . .
H6A H 0.2441 0.2261 0.7536 0.033 Uiso 1 1 calc R . .
C7 C 0.0909(2) -0.2348(2) 0.94723(19) 0.0230(5) Uani 1 1 d . . .
C8 C 0.1485(3) -0.3695(2) 0.9311(2) 0.0254(5) Uani 1 1 d . . .
C9 C 0.2865(3) -0.4537(3) 0.9784(3) 0.0357(6) Uani 1 1 d . . .
H9A H 0.3464 -0.4206 1.0131 0.043 Uiso 1 1 calc R . .
C10 C 0.3326(3) -0.5818(3) 0.9740(3) 0.0381(6) Uani 1 1 d . . .
H10A H 0.4237 -0.6352 1.0057 0.046 Uiso 1 1 calc R . .
C11 C 0.2443(3) -0.6357(2) 0.9219(2) 0.0261(5) Uani 1 1 d . . .
C12 C 0.0656(3) -0.4206(2) 0.8795(2) 0.0268(5) Uani 1 1 d . . .
H12A H -0.0253 -0.3675 0.8473 0.032 Uiso 1 1 calc R . .
C13 C -0.4980(2) -0.0579(2) 0.83831(19) 0.0221(4) Uani 1 1 d . . .
C14 C -0.5510(3) -0.0941(3) 0.7487(2) 0.0290(5) Uani 1 1 d . . .
C15 C -0.4515(3) -0.1408(4) 0.6779(3) 0.0539(9) Uani 1 1 d . . .
H15A H -0.3497 -0.1545 0.6888 0.065 Uiso 1 1 calc R . .
C16 C -0.5033(4) -0.1660(5) 0.5941(4) 0.0692(12) Uani 1 1 d . . .
H16A H -0.4357 -0.1982 0.5492 0.083 Uiso 1 1 calc R . .
C17 C -0.6580(3) -0.1447(4) 0.5728(3) 0.0496(8) Uani 1 1 d . . .
C18 C -0.6980(3) -0.0798(3) 0.7313(2) 0.0288(5) Uani 1 1 d . . .
H18A H -0.7659 -0.0521 0.7782 0.035 Uiso 1 1 calc R . .
N1 N 0.2644(2) 0.3357(2) 0.59082(17) 0.0296(4) Uani 1 1 d . . .
H1A H 0.3507 0.3517 0.5980 0.036 Uiso 1 1 calc R . .
N2 N 0.1141(2) -0.5481(2) 0.87448(18) 0.0276(4) Uani 1 1 d . . .
H2A H 0.0598 -0.5759 0.8393 0.033 Uiso 1 1 calc R . .
N3 N -0.7488(2) -0.1049(3) 0.6472(2) 0.0363(5) Uani 1 1 d . . .
H3B H -0.8432 -0.0954 0.6401 0.044 Uiso 1 1 calc R . .
O1W O -0.41245(18) 0.21439(17) 0.86161(14) 0.0290(4) Uani 1 1 d . . .
O1 O -0.14494(18) 0.13356(18) 0.77401(14) 0.0297(4) Uani 1 1 d . . .
O2 O 0.05208(19) 0.09786(17) 0.87544(13) 0.0274(4) Uani 1 1 d . . .
O2W O 0.1484(2) 0.5654(2) 0.20232(17) 0.0462(5) Uani 1 1 d . . .
O3 O 0.2733(2) 0.4653(2) 0.40582(16) 0.0432(5) Uani 1 1 d . . .
O3W O -1.0654(3) -0.0805(3) 0.6582(2) 0.0583(6) Uani 1 1 d . . .
O4 O -0.03956(17) -0.17320(17) 0.91448(15) 0.0274(4) Uani 1 1 d . . .
O4W O 0.5643(2) 0.3241(2) 0.62331(17) 0.0413(5) Uani 1 1 d . . .
O5 O 0.17790(18) -0.19752(17) 0.99492(15) 0.0282(4) Uani 1 1 d . . .
O6 O 0.27866(19) -0.75501(16) 0.91754(14) 0.0280(4) Uani 1 1 d . . .
O7 O -0.36120(18) -0.06922(19) 0.84750(15) 0.0301(4) Uani 1 1 d . . .
O8 O -0.59414(19) -0.01645(18) 0.89792(14) 0.0294(4) Uani 1 1 d . . .
O9 O -0.7148(3) -0.1578(3) 0.4936(2) 0.0665(7) Uani 1 1 d . . .
H1WA H -0.4055 0.2418 0.7915 0.080 Uiso 1 1 d R . .
H1WB H -0.4988 0.2088 0.8893 0.080 Uiso 1 1 d R . .
H2WA H 0.1976 0.5416 0.2626 0.080 Uiso 1 1 d R . .
H2WB H 0.1916 0.6297 0.1578 0.080 Uiso 1 1 d R . .
H4WA H 0.6023 0.2634 0.5961 0.080 Uiso 1 1 d R . .
H4WB H 0.6210 0.3837 0.6030 0.080 Uiso 1 1 d R . .
H3WA H -1.1195 -0.0077 0.6107 0.080 Uiso 1 1 d R . .
H3WB H -1.0995 -0.0555 0.7117 0.080 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'
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'
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
_geom_angle_publ_flag
O8 Nd1 O2 84.17(6) 2_457 2_557 ?
O8 Nd1 O7 101.19(6) 2_457 . ?
O2 Nd1 O7 143.20(6) 2_557 . ?
O8 Nd1 O5 75.71(6) 2_457 2_557 ?
O2 Nd1 O5 72.80(6) 2_557 2_557 ?
O7 Nd1 O5 143.95(6) . 2_557 ?
O8 Nd1 O4 143.52(6) 2_457 . ?
O2 Nd1 O4 79.40(6) 2_557 . ?
O7 Nd1 O4 75.00(6) . . ?
O5 Nd1 O4 128.31(6) 2_557 . ?
O8 Nd1 O1 140.69(6) 2_457 . ?
O2 Nd1 O1 122.03(6) 2_557 . ?
O7 Nd1 O1 75.72(6) . . ?
O5 Nd1 O1 84.46(6) 2_557 . ?
O4 Nd1 O1 74.57(7) . . ?
O8 Nd1 O6 71.46(6) 2_457 2_547 ?
O2 Nd1 O6 75.28(6) 2_557 2_547 ?
O7 Nd1 O6 72.23(7) . 2_547 ?
O5 Nd1 O6 135.89(6) 2_557 2_547 ?
O4 Nd1 O6 72.93(6) . 2_547 ?
O1 Nd1 O6 138.97(6) . 2_547 ?
O8 Nd1 O1W 74.58(6) 2_457 . ?
O2 Nd1 O1W 141.04(6) 2_557 . ?
O7 Nd1 O1W 74.05(6) . . ?
O5 Nd1 O1W 70.51(6) 2_557 . ?
O4 Nd1 O1W 135.11(6) . . ?
O1 Nd1 O1W 66.84(6) . . ?
O6 Nd1 O1W 125.40(6) 2_547 . ?
O8 Nd1 O2 139.20(5) 2_457 . ?
O2 Nd1 O2 74.91(6) 2_557 . ?
O7 Nd1 O2 116.61(6) . . ?
O5 Nd1 O2 64.85(6) 2_557 . ?
O4 Nd1 O2 66.27(5) . . ?
O1 Nd1 O2 47.27(6) . . ?
O6 Nd1 O2 132.83(6) 2_547 . ?
O1W Nd1 O2 100.51(6) . . ?
O8 Nd1 C1 146.51(6) 2_457 . ?
O2 Nd1 C1 99.07(6) 2_557 . ?
O7 Nd1 C1 95.87(6) . . ?
O5 Nd1 C1 73.57(6) 2_557 . ?
O4 Nd1 C1 68.87(6) . . ?
O1 Nd1 C1 23.05(6) . . ?
O6 Nd1 C1 141.76(6) 2_547 . ?
O1W Nd1 C1 82.85(6) . . ?
O2 Nd1 C1 24.22(6) . . ?
O1 C1 O2 122.0(2) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 119.6(2) . . ?
O1 C1 Nd1 50.92(11) . . ?
O2 C1 Nd1 71.09(12) . . ?
C2 C1 Nd1 169.31(16) . . ?
C6 C2 C3 117.8(2) . . ?
C6 C2 C1 120.5(2) . . ?
C3 C2 C1 121.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
O3 C5 N1 119.0(2) . . ?
O3 C5 C4 125.7(2) . . ?
N1 C5 C4 115.3(2) . . ?
N1 C6 C2 120.6(2) . . ?
N1 C6 H6A 119.7 . . ?
C2 C6 H6A 119.7 . . ?
O5 C7 O4 126.7(2) . . ?
O5 C7 C8 115.8(2) . . ?
O4 C7 C8 117.5(2) . . ?
C12 C8 C9 117.6(2) . . ?
C12 C8 C7 121.6(2) . . ?
C9 C8 C7 120.5(2) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
O6 C11 N2 120.3(2) . . ?
O6 C11 C10 124.2(2) . . ?
N2 C11 C10 115.5(2) . . ?
N2 C12 C8 120.7(2) . . ?
N2 C12 H12A 119.7 . . ?
C8 C12 H12A 119.7 . . ?
O7 C13 O8 124.6(2) . . ?
O7 C13 C14 117.3(2) . . ?
O8 C13 C14 118.2(2) . . ?
C18 C14 C15 117.4(2) . . ?
C18 C14 C13 120.6(2) . . ?
C15 C14 C13 122.0(2) . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16A 119.1 . . ?
C17 C16 H16A 119.1 . . ?
O9 C17 N3 119.4(3) . . ?
O9 C17 C16 125.9(3) . . ?
N3 C17 C16 114.7(3) . . ?
C14 C18 N3 121.6(2) . . ?
C14 C18 H18A 119.2 . . ?
N3 C18 H18A 119.2 . . ?
C6 N1 C5 124.4(2) . . ?
C6 N1 H1A 117.8 . . ?
C5 N1 H1A 117.8 . . ?
C12 N2 C11 124.1(2) . . ?
C12 N2 H2A 118.0 . . ?
C11 N2 H2A 118.0 . . ?
C18 N3 C17 123.7(2) . . ?
C18 N3 H3B 118.2 . . ?
C17 N3 H3B 118.2 . . ?
Nd1 O1W H1WA 113.2 . . ?
Nd1 O1W H1WB 112.2 . . ?
H1WA O1W H1WB 117.2 . . ?
C1 O1 Nd1 106.03(14) . . ?
C1 O2 Nd1 169.41(15) . 2_557 ?
C1 O2 Nd1 84.69(13) . . ?
Nd1 O2 Nd1 105.09(6) 2_557 . ?
H2WA O2W H2WB 100.4 . . ?
H3WA O3W H3WB 90.7 . . ?
C7 O4 Nd1 132.62(15) . . ?
H4WA O4W H4WB 105.1 . . ?
C7 O5 Nd1 143.31(15) . 2_557 ?
C11 O6 Nd1 135.37(15) . 2_547 ?
C13 O7 Nd1 129.65(15) . . ?
C13 O8 Nd1 166.17(15) . 2_457 ?
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 O8 2.3915(18) 2_457 ?
Nd1 O2 2.4204(19) 2_557 ?
Nd1 O7 2.4555(18) . ?
Nd1 O5 2.4604(16) 2_557 ?
Nd1 O4 2.4753(17) . ?
Nd1 O1 2.4774(19) . ?
Nd1 O6 2.5236(18) 2_547 ?
Nd1 O1W 2.533(2) . ?
Nd1 O2 2.9142(19) . ?
Nd1 C1 3.067(2) . ?
C1 O1 1.249(3) . ?
C1 O2 1.264(3) . ?
C1 C2 1.490(3) . ?
C2 C6 1.359(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.354(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.431(4) . ?
C4 H4A 0.9300 . ?
C5 O3 1.247(3) . ?
C5 N1 1.364(3) . ?
C6 N1 1.351(3) . ?
C6 H6A 0.9300 . ?
C7 O5 1.251(3) . ?
C7 O4 1.259(3) . ?
C7 C8 1.503(3) . ?
C8 C12 1.357(3) . ?
C8 C9 1.416(4) . ?
C9 C10 1.353(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.416(4) . ?
C10 H10A 0.9300 . ?
C11 O6 1.255(3) . ?
C11 N2 1.370(3) . ?
C12 N2 1.354(3) . ?
C12 H12A 0.9300 . ?
C13 O7 1.248(3) . ?
C13 O8 1.263(3) . ?
C13 C14 1.501(3) . ?
C14 C18 1.353(3) . ?
C14 C15 1.412(4) . ?
C15 C16 1.357(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.424(4) . ?
C16 H16A 0.9300 . ?
C17 O9 1.255(4) . ?
C17 N3 1.371(4) . ?
C18 N3 1.356(3) . ?
C18 H18A 0.9300 . ?
N1 H1A 0.8600 . ?
N2 H2A 0.8600 . ?
N3 H3B 0.8600 . ?
O1W H1WA 0.8431 . ?
O1W H1WB 0.8504 . ?
O2 Nd1 2.4204(19) 2_557 ?
O2W H2WA 0.8561 . ?
O2W H2WB 0.8430 . ?
O3W H3WA 0.8553 . ?
O3W H3WB 0.8580 . ?
O4W H4WA 0.8553 . ?
O4W H4WB 0.8419 . ?
O5 Nd1 2.4604(16) 2_557 ?
O6 Nd1 2.5236(18) 2_547 ?
O8 Nd1 2.3915(18) 2_457 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4W 0.86 1.96 2.786(3) 161.7 .
N3 H3B O3W 0.86 2.02 2.865(3) 167.8 .
O1W H1WA O4W 0.84 2.02 2.854(3) 167.7 1_455
O1W H1WB O6 0.85 2.04 2.866(2) 164.2 1_465
O1W H1WB O8 0.85 2.64 3.075(3) 113.0 .
O2W H2WA O3 0.86 1.84 2.679(3) 167.4 .
O2W H2WB O5 0.84 2.16 2.893(3) 144.5 1_564
O4W H4WA O9 0.86 2.02 2.859(3) 166.4 2_556
O4W H4WB O3 0.84 1.98 2.795(3) 162.7 2_666
O3W H3WA O9 0.86 2.13 2.980(4) 170.4 2_356
O3W H3WB O1 0.86 2.39 3.129(3) 144.9 1_455
O3W H3WB O4 0.86 2.48 3.094(3) 129.4 1_455
N2 H2A O2W 0.86 1.99 2.738(3) 144.3 2_556
