#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:46:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202403.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_7202403
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            'C14 H11 N2 Nd O8'
_chemical_formula_weight         479.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.652(3)
_cell_length_b                   9.474(2)
_cell_length_c                   10.332(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1630.0(6)
_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  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9076
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.231
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.760431
_exptl_absorpt_correction_type   'empirical(SADABS, Sheldrick 1996)'
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0200
_refine_ls_R_factor_gt           0.0185
_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)+(0.0233P)²+1.6905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                1463
_reflns_number_total             1588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811524a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pbcn
_cod_database_code               7202403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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 0.0000 0.057976(18) 0.2500 0.01673(8) Uani 1 2 d S . .
C1 C 0.37311(13) 0.1912(3) 0.6221(2) 0.0251(5) Uani 1 1 d . . .
C2 C 0.31780(15) 0.1290(3) 0.7108(2) 0.0315(6) Uani 1 1 d . . .
H2A H 0.3331 0.1154 0.7965 0.038 Uiso 1 1 calc R . .
C3 C 0.24322(14) 0.0894(3) 0.6725(2) 0.0289(5) Uani 1 1 d . . .
H3A H 0.2082 0.0496 0.7323 0.035 Uiso 1 1 calc R . .
C4 C 0.21799(13) 0.1074(3) 0.5433(2) 0.0231(5) Uani 1 1 d . . .
C5 C 0.27229(13) 0.1645(3) 0.4578(2) 0.0259(5) Uani 1 1 d . . .
H5A H 0.2578 0.1768 0.3716 0.031 Uiso 1 1 calc R . .
C6 C 0.13458(13) 0.0703(2) 0.4999(2) 0.0215(5) Uani 1 1 d . . .
C7 C 0.0000 -0.2485(5) 0.2500 0.0434(12) Uani 1 2 d S . .
C8 C -0.0136(11) -0.4026(8) 0.2951(14) 0.102(7) Uani 0.50 1 d P . .
H8A H 0.0058 -0.4664 0.2299 0.153 Uiso 0.50 1 calc PR . .
H8B H -0.0699 -0.4183 0.3088 0.153 Uiso 0.50 1 calc PR . .
H8C H 0.0150 -0.4186 0.3744 0.153 Uiso 0.50 1 calc PR . .
N1 N 0.34643(11) 0.2028(2) 0.49774(18) 0.0267(4) Uani 1 1 d . . .
H1A H 0.3789 0.2366 0.4410 0.032 Uiso 1 1 calc R . .
O1 O 0.44232(9) 0.23212(19) 0.65031(18) 0.0314(4) Uani 1 1 d . . .
O2 O 0.08919(9) 0.0140(2) 0.57996(17) 0.0325(4) Uani 1 1 d . . .
O3 O 0.11644(10) 0.0989(2) 0.38441(16) 0.0305(4) Uani 1 1 d . . .
O4 O -0.05307(10) -0.18561(19) 0.18729(19) 0.0353(4) 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'
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
O2 Nd1 O2 146.97(10) 7 5_556 ?
O2 Nd1 O3 96.98(6) 7 3 ?
O2 Nd1 O3 88.26(6) 5_556 3 ?
O2 Nd1 O3 88.26(6) 7 . ?
O2 Nd1 O3 96.98(6) 5_556 . ?
O3 Nd1 O3 161.55(9) 3 . ?
O2 Nd1 O1 71.25(6) 7 2_554 ?
O2 Nd1 O1 141.76(6) 5_556 2_554 ?
O3 Nd1 O1 86.71(6) 3 2_554 ?
O3 Nd1 O1 78.22(6) . 2_554 ?
O2 Nd1 O1 141.76(6) 7 4_456 ?
O2 Nd1 O1 71.25(6) 5_556 4_456 ?
O3 Nd1 O1 78.22(6) 3 4_456 ?
O3 Nd1 O1 86.71(6) . 4_456 ?
O1 Nd1 O1 70.61(8) 2_554 4_456 ?
O2 Nd1 O4 76.80(7) 7 . ?
O2 Nd1 O4 73.43(7) 5_556 . ?
O3 Nd1 O4 73.83(6) 3 . ?
O3 Nd1 O4 124.63(6) . . ?
O1 Nd1 O4 140.03(6) 2_554 . ?
O1 Nd1 O4 135.08(6) 4_456 . ?
O2 Nd1 O4 73.43(7) 7 3 ?
O2 Nd1 O4 76.80(7) 5_556 3 ?
O3 Nd1 O4 124.63(6) 3 3 ?
O3 Nd1 O4 73.83(6) . 3 ?
O1 Nd1 O4 135.08(6) 2_554 3 ?
O1 Nd1 O4 140.03(6) 4_456 3 ?
O4 Nd1 O4 50.80(8) . 3 ?
O2 Nd1 C7 73.49(5) 7 . ?
O2 Nd1 C7 73.49(5) 5_556 . ?
O3 Nd1 C7 99.23(5) 3 . ?
O3 Nd1 C7 99.23(5) . . ?
O1 Nd1 C7 144.69(4) 2_554 . ?
O1 Nd1 C7 144.69(4) 4_456 . ?
O4 Nd1 C7 25.40(4) . . ?
O4 Nd1 C7 25.40(4) 3 . ?
O1 C1 N1 119.6(2) . . ?
O1 C1 C2 125.0(2) . . ?
N1 C1 C2 115.4(2) . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.4 . . ?
C2 C3 C4 121.1(2) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C6 120.6(2) . . ?
C3 C4 C6 122.0(2) . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
O2 C6 O3 125.3(2) . . ?
O2 C6 C4 117.7(2) . . ?
O3 C6 C4 117.0(2) . . ?
O4 C7 O4 122.9(4) 3 . ?
O4 C7 C8 120.2(7) 3 3 ?
O4 C7 C8 113.4(6) . 3 ?
O4 C7 C8 113.4(6) 3 . ?
O4 C7 C8 120.2(7) . . ?
C8 C7 C8 39.1(11) 3 . ?
O4 C7 Nd1 61.5(2) 3 . ?
O4 C7 Nd1 61.5(2) . . ?
C8 C7 Nd1 160.5(5) 3 . ?
C8 C7 Nd1 160.5(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 N1 C1 124.3(2) . . ?
C5 N1 H1A 117.9 . . ?
C1 N1 H1A 117.9 . . ?
C1 O1 Nd1 135.63(16) . 2 ?
C6 O2 Nd1 170.84(17) . 5_556 ?
C6 O3 Nd1 134.59(15) . . ?
C7 O4 Nd1 93.1(2) . . ?
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 O2 2.3995(16) 7 ?
Nd1 O2 2.3995(16) 5_556 ?
Nd1 O3 2.4163(16) 3 ?
Nd1 O3 2.4163(16) . ?
Nd1 O1 2.4368(17) 2_554 ?
Nd1 O1 2.4368(17) 4_456 ?
Nd1 O4 2.5547(18) . ?
Nd1 O4 2.5547(18) 3 ?
Nd1 C7 2.904(5) . ?
C1 O1 1.250(3) . ?
C1 N1 1.364(3) . ?
C1 C2 1.426(4) . ?
C2 C3 1.357(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.409(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(3) . ?
C4 C6 1.501(3) . ?
C5 N1 1.351(3) . ?
C5 H5A 0.9300 . ?
C6 O2 1.241(3) . ?
C6 O3 1.260(3) . ?
C7 O4 1.247(3) 3 ?
C7 O4 1.247(3) . ?
C7 C8 1.549(9) 3 ?
C7 C8 1.549(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
N1 H1A 0.8600 . ?
O1 Nd1 2.4368(17) 2 ?
O2 Nd1 2.3995(16) 5_556 ?
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 O4 0.86 1.89 2.752(3) 177.7 6_666
