#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:02:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179948 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/43/7024321.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_7024321
loop_
_publ_author_name
'Chen, San-Ping'
'Ren, Yi-Xia'
'Wang, Wei-Tao'
'Gao, Sheng-Li'
_publ_section_title
;
 Nanoporous lanthanide-carboxylate frameworks based on 5-nitroisophthalic
 acid.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1552
_journal_page_last               1557
_journal_paper_doi               10.1039/b914879e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C42 H51 N9 Nd2 O24'
_chemical_formula_weight         1354.40
_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                 119.559(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.854(3)
_cell_length_b                   17.034(2)
_cell_length_c                   16.445(2)
_cell_measurement_temperature    273(2)
_cell_volume                     5325.1(12)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0937
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16578
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    2.018
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00002(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0405
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                4395
_reflns_number_total             6299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914879e.txt
_cod_data_source_block           xb0700m
_cod_original_cell_volume        5325.1(13)
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7024321
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
Nd1 Nd 0.690041(11) 0.643695(13) 0.499353(15) 0.02107(9) Uani 1 1 d .
O1 O 0.72894(17) 0.50048(18) 0.5194(2) 0.0376(8) Uani 1 1 d .
O2 O 0.70316(17) 0.54799(18) 0.6232(2) 0.0402(8) Uani 1 1 d .
O3 O 0.72279(16) 0.37018(18) 0.8775(2) 0.0330(8) Uani 1 1 d .
O4 O 0.77696(16) 0.25450(19) 0.9005(2) 0.0392(8) Uani 1 1 d .
O5 O 0.8717(3) 0.1825(3) 0.6960(4) 0.0936(17) Uani 1 1 d .
O6 O 0.8370(2) 0.2438(2) 0.5668(3) 0.0641(11) Uani 1 1 d .
O7 O 0.87678(15) 0.75145(17) 0.6105(2) 0.0330(7) Uani 1 1 d .
O8 O 0.81599(14) 0.64100(18) 0.5891(2) 0.0349(8) Uani 1 1 d .
O9 O 1.05633(18) 0.3963(2) 0.7938(3) 0.0595(12) Uani 1 1 d .
O10 O 0.58595(17) 0.6679(2) 0.5204(3) 0.0472(9) Uani 1 1 d .
O11 O 0.59650(15) 0.5690(2) 0.3754(2) 0.0426(8) Uani 1 1 d .
O12 O 0.5948(2) -0.0702(3) 0.5287(4) 0.0956(17) Uani 1 1 d .
N1 N 0.8408(2) 0.2354(3) 0.6421(4) 0.0515(12) Uani 1 1 d .
N2 N 1.0000 0.4308(3) 0.7500 0.0391(14) Uani 1 2 d S
N3 N 0.5053(2) 0.7402(3) 0.5355(4) 0.0559(13) Uani 1 1 d .
N4 N 0.5750(2) 0.5463(3) 0.2283(3) 0.0499(12) Uani 1 1 d .
N5 N 0.6552(3) 0.0376(3) 0.6065(4) 0.0580(13) Uani 1 1 d .
C1 C 0.7493(2) 0.4174(3) 0.6471(3) 0.0291(10) Uani 1 1 d .
C2 C 0.7411(2) 0.4032(2) 0.7244(3) 0.0275(10) Uani 1 1 d .
H2 H 0.7192 0.4407 0.7424 0.033 Uiso 1 1 calc R
C3 C 0.7646(2) 0.3343(3) 0.7750(3) 0.0276(10) Uani 1 1 d .
C4 C 0.7976(2) 0.2789(3) 0.7483(3) 0.0320(11) Uani 1 1 d .
H4 H 0.8144 0.2324 0.7817 0.038 Uiso 1 1 calc R
C5 C 0.8052(2) 0.2941(3) 0.6709(3) 0.0333(11) Uani 1 1 d .
C6 C 0.7816(2) 0.3615(3) 0.6196(3) 0.0322(10) Uani 1 1 d .
H6 H 0.7870 0.3697 0.5676 0.039 Uiso 1 1 calc R
C7 C 0.7256(2) 0.4938(3) 0.5928(3) 0.0302(10) Uani 1 1 d .
C8 C 0.7547(2) 0.3188(3) 0.8584(3) 0.0297(10) Uani 1 1 d .
C9 C 1.0000 0.6773(4) 0.7500 0.0256(13) Uani 1 2 d S
H9 H 1.0000 0.7319 0.7500 0.031 Uiso 1 2 calc SR
C10 C 0.9385(2) 0.6373(2) 0.6909(3) 0.0249(9) Uani 1 1 d .
C11 C 0.93826(19) 0.5554(2) 0.6916(3) 0.0251(9) Uani 1 1 d .
H11 H 0.8974 0.5274 0.6536 0.030 Uiso 1 1 calc R
C12 C 1.0000 0.5171(3) 0.7500 0.0250(13) Uani 1 2 d S
C13 C 0.8714(2) 0.6804(3) 0.6250(3) 0.0249(9) Uani 1 1 d .
C14 C 0.5617(3) 0.7314(3) 0.5269(4) 0.0474(14) Uani 1 1 d .
H14 H 0.5851 0.7767 0.5257 0.057 Uiso 1 1 calc R
C15 C 0.4835(4) 0.8156(4) 0.5507(7) 0.108(3) Uani 1 1 d .
H15A H 0.5147 0.8553 0.5505 0.161 Uiso 1 1 calc R
H15B H 0.4850 0.8158 0.6100 0.161 Uiso 1 1 calc R
H15C H 0.4365 0.8262 0.5018 0.161 Uiso 1 1 calc R
C16 C 0.4648(4) 0.6733(4) 0.5372(6) 0.089(3) Uani 1 1 d .
H16A H 0.4799 0.6269 0.5189 0.134 Uiso 1 1 calc R
H16B H 0.4158 0.6822 0.4946 0.134 Uiso 1 1 calc R
H16C H 0.4720 0.6666 0.5993 0.134 Uiso 1 1 calc R
C17 C 0.5907(3) 0.5243(3) 0.3121(4) 0.0511(15) Uani 1 1 d .
H17 H 0.5983 0.4711 0.3259 0.061 Uiso 1 1 calc R
C18 C 0.5648(3) 0.4907(4) 0.1558(5) 0.084(2) Uani 1 1 d .
H18A H 0.5776 0.4390 0.1822 0.126 Uiso 1 1 calc R
H18B H 0.5937 0.5053 0.1294 0.126 Uiso 1 1 calc R
H18C H 0.5163 0.4909 0.1077 0.126 Uiso 1 1 calc R
C19 C 0.5645(3) 0.6284(3) 0.2012(4) 0.0567(16) Uani 1 1 d .
H19A H 0.5728 0.6601 0.2540 0.085 Uiso 1 1 calc R
H19B H 0.5170 0.6361 0.1518 0.085 Uiso 1 1 calc R
H19C H 0.5965 0.6434 0.1799 0.085 Uiso 1 1 calc R
C20 C 0.6411(3) -0.0211(4) 0.5475(4) 0.0640(18) Uani 1 1 d .
H20 H 0.6680 -0.0256 0.5182 0.077 Uiso 1 1 calc R
C21 C 0.7153(4) 0.0884(4) 0.6293(5) 0.082(2) Uani 1 1 d .
H21A H 0.7450 0.0906 0.6959 0.123 Uiso 1 1 calc R
H21B H 0.6989 0.1402 0.6056 0.123 Uiso 1 1 calc R
H21C H 0.7414 0.0678 0.6013 0.123 Uiso 1 1 calc R
C22 C 0.6173(4) 0.0466(5) 0.6566(6) 0.113(3) Uani 1 1 d .
H22A H 0.5695 0.0300 0.6177 0.169 Uiso 1 1 calc R
H22B H 0.6181 0.1007 0.6734 0.169 Uiso 1 1 calc R
H22C H 0.6390 0.0150 0.7121 0.169 Uiso 1 1 calc 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
O4 Nd1 O8 73.99(11) 4_656 .
O4 Nd1 O11 147.73(11) 4_656 .
O8 Nd1 O11 138.23(11) . .
O4 Nd1 O7 78.34(11) 4_656 7_666
O8 Nd1 O7 123.68(10) . 7_666
O11 Nd1 O7 79.22(11) . 7_666
O4 Nd1 O3 122.26(11) 4_656 6_565
O8 Nd1 O3 77.99(11) . 6_565
O11 Nd1 O3 74.10(11) . 6_565
O7 Nd1 O3 77.02(10) 7_666 6_565
O4 Nd1 O10 76.00(12) 4_656 .
O8 Nd1 O10 139.90(12) . .
O11 Nd1 O10 75.79(12) . .
O7 Nd1 O10 74.29(11) 7_666 .
O3 Nd1 O10 141.53(11) 6_565 .
O4 Nd1 O2 94.54(12) 4_656 .
O8 Nd1 O2 81.44(11) . .
O11 Nd1 O2 93.05(12) . .
O7 Nd1 O2 149.34(10) 7_666 .
O3 Nd1 O2 129.66(10) 6_565 .
O10 Nd1 O2 75.05(11) . .
O4 Nd1 O1 134.71(11) 4_656 .
O8 Nd1 O1 72.18(10) . .
O11 Nd1 O1 72.25(11) . .
O7 Nd1 O1 146.46(10) 7_666 .
O3 Nd1 O1 78.49(10) 6_565 .
O10 Nd1 O1 114.07(11) . .
O2 Nd1 O1 51.47(10) . .
C7 O1 Nd1 92.1(3) . .
C7 O2 Nd1 93.7(3) . .
C8 O3 Nd1 124.2(3) . 6_566
C8 O4 Nd1 167.8(3) . 4_646
C13 O7 Nd1 140.3(3) . 7_666
C13 O8 Nd1 146.2(3) . .
C14 O10 Nd1 128.0(4) . .
C17 O11 Nd1 136.2(3) . .
O6 N1 O5 124.8(5) . .
O6 N1 C5 117.9(5) . .
O5 N1 C5 117.4(5) . .
O9 N2 O9 122.8(6) . 2_756
O9 N2 C12 118.6(3) . .
O9 N2 C12 118.6(3) 2_756 .
C14 N3 C15 121.9(5) . .
C14 N3 C16 121.7(5) . .
C15 N3 C16 116.3(5) . .
C17 N4 C19 121.5(5) . .
C17 N4 C18 122.4(5) . .
C19 N4 C18 116.1(5) . .
C20 N5 C22 120.7(6) . .
C20 N5 C21 119.5(6) . .
C22 N5 C21 119.4(6) . .
C6 C1 C2 119.6(4) . .
C6 C1 C7 118.5(4) . .
C2 C1 C7 121.9(4) . .
C3 C2 C1 121.4(4) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C2 C3 C4 119.0(4) . .
C2 C3 C8 121.1(4) . .
C4 C3 C8 120.0(4) . .
C3 C4 C5 118.8(4) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
C6 C5 C4 122.9(4) . .
C6 C5 N1 117.9(4) . .
C4 C5 N1 119.2(4) . .
C5 C6 C1 118.2(4) . .
C5 C6 H6 120.9 . .
C1 C6 H6 120.9 . .
O1 C7 O2 122.5(4) . .
O1 C7 C1 118.8(4) . .
O2 C7 C1 118.7(4) . .
O3 C8 O4 125.6(4) . .
O3 C8 C3 116.9(4) . .
O4 C8 C3 117.4(4) . .
C10 C9 C10 121.2(6) . 2_756
C10 C9 H9 119.4 . .
C10 C9 H9 119.4 2_756 .
C9 C10 C11 119.4(4) . .
C9 C10 C13 121.6(4) . .
C11 C10 C13 119.0(4) . .
C12 C11 C10 118.3(4) . .
C12 C11 H11 120.9 . .
C10 C11 H11 120.9 . .
C11 C12 C11 123.4(5) 2_756 .
C11 C12 N2 118.3(3) 2_756 .
C11 C12 N2 118.3(3) . .
O8 C13 O7 126.2(4) . .
O8 C13 C10 116.6(4) . .
O7 C13 C10 117.2(4) . .
O10 C14 N3 125.0(6) . .
O10 C14 H14 117.5 . .
N3 C14 H14 117.5 . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 H16A 109.5 . .
N3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O11 C17 N4 125.1(5) . .
O11 C17 H17 117.5 . .
N4 C17 H17 117.5 . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 H19A 109.5 . .
N4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O12 C20 N5 124.5(6) . .
O12 C20 H20 117.7 . .
N5 C20 H20 117.7 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.372(3) 4_656
Nd1 O8 2.398(3) .
Nd1 O11 2.417(3) .
Nd1 O7 2.446(3) 7_666
Nd1 O3 2.449(3) 6_565
Nd1 O10 2.499(3) .
Nd1 O2 2.513(3) .
Nd1 O1 2.551(3) .
O1 C7 1.249(5) .
O2 C7 1.259(5) .
O3 C8 1.252(5) .
O3 Nd1 2.449(3) 6_566
O4 C8 1.258(5) .
O4 Nd1 2.372(3) 4_646
O5 N1 1.210(6) .
O6 N1 1.208(6) .
O7 C13 1.250(5) .
O7 Nd1 2.446(3) 7_666
O8 C13 1.249(5) .
O9 N2 1.227(4) .
O10 C14 1.233(6) .
O11 C17 1.245(6) .
O12 C20 1.228(7) .
N1 C5 1.481(6) .
N2 O9 1.227(4) 2_756
N2 C12 1.471(8) .
N3 C14 1.317(6) .
N3 C15 1.434(7) .
N3 C16 1.451(7) .
N4 C17 1.300(7) .
N4 C19 1.451(7) .
N4 C18 1.453(7) .
N5 C20 1.320(8) .
N5 C22 1.435(8) .
N5 C21 1.458(7) .
C1 C6 1.389(6) .
C1 C2 1.390(6) .
C1 C7 1.518(6) .
C2 C3 1.383(6) .
C2 H2 0.9300 .
C3 C4 1.384(6) .
C3 C8 1.512(6) .
C4 C5 1.386(6) .
C4 H4 0.9300 .
C5 C6 1.367(6) .
C6 H6 0.9300 .
C9 C10 1.388(5) .
C9 C10 1.388(5) 2_756
C9 H9 0.9300 .
C10 C11 1.396(6) .
C10 C13 1.515(5) .
C11 C12 1.374(5) .
C11 H11 0.9300 .
C12 C11 1.374(5) 2_756
C14 H14 0.9300 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
