#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:57:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179548 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/17/4501730.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_4501730
loop_
_publ_author_name
'Jing, Xuemin'
'Meng, He'
'Li, Guanghua'
'Yu, Yang'
'Huo, Qisheng'
'Eddaoudi, Mohamed'
'Liu, Yunling'
_publ_section_title
;
 Construction of Three Metal−Organic Frameworks Based on
 Multifunctional T-Shaped Tripodal Ligands, H3PyImDC
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3489
_journal_paper_doi               10.1021/cg1003403
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C40 H23 N12 Nd3 O18'
_chemical_formula_sum            'C40 H23 N12 Nd3 O18'
_chemical_formula_weight         1392.42
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   none
_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            8
_cell_length_a                   16.847(2)
_cell_length_b                   20.710(4)
_cell_length_c                   22.468(3)
_cell_measurement_reflns_used    2453
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.80
_cell_volume                     7839(2)
_computing_cell_refinement       Process-auto
_computing_data_collection       Process-auto
_computing_data_reduction        Process-auto
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13232
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5368
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.591
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2453
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0342
_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)+(0.0338P)²+192.1422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                1953
_reflns_number_total             2453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1003403_si_004.cif
_cod_data_source_block           fddd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Orthorhombic' changed to 'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               4501730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.3750 -0.1250 0.187897(15) 0.01773(11) Uani 1 2 d S
Nd2 Nd 0.1250 0.1250 0.1250 0.01340(12) Uani 1 4 d S
O1 O 0.2794(2) -0.04183(19) 0.18860(17) 0.0311(9) Uani 1 1 d .
O2 O 0.2131(3) 0.0413(2) 0.15192(18) 0.0367(10) Uani 1 1 d .
O3 O 0.1907(2) 0.08454(19) 0.03296(16) 0.0258(8) Uani 1 1 d .
O4 O 0.2435(2) 0.0545(2) -0.05127(17) 0.0317(9) Uani 1 1 d .
O1W O 0.097(2) 0.0223(18) 0.6231(18) 0.034(7) Uani 0.20 1 d PU
O1W' O 0.115(3) 0.0097(11) 0.627(3) 0.045(8) Uani 0.30 1 d PU
N1 N 0.3770(2) -0.0497(2) 0.09527(18) 0.0210(8) Uani 1 1 d .
N2 N 0.3640(2) -0.0135(2) 0.00163(19) 0.0233(9) Uani 1 1 d .
N3 N 0.5952(4) -0.1447(3) 0.0513(5) 0.078(3) Uani 1 1 d .
C1 C 0.3126(3) -0.0085(2) 0.0927(2) 0.0198(9) Uani 1 1 d .
C2 C 0.3039(3) 0.0135(2) 0.0349(2) 0.0199(9) Uani 1 1 d .
C3 C 0.4062(3) -0.0503(2) 0.0396(2) 0.0218(10) Uani 1 1 d .
C4 C 0.6115(8) -0.1628(7) 0.0048(9) 0.034(3) Uani 0.50 1 d P
C4' C 0.5981(14) -0.1530(9) -0.0268(10) 0.045(4) Uani 0.50 1 d P
C5 C 0.5617(11) -0.1450(9) -0.0442(8) 0.033(4) Uani 0.50 1 d PU
C5' C 0.5515(10) -0.1263(8) -0.0641(7) 0.036(3) Uani 0.50 1 d PU
C6 C 0.4926(5) -0.1026(5) -0.0369(3) 0.055(2) Uani 1 1 d .
C7 C 0.4771(3) -0.0875(2) 0.0221(2) 0.0245(10) Uani 1 1 d .
C8 C 0.5303(3) -0.1085(3) 0.0656(3) 0.0368(14) Uani 1 1 d .
C9 C 0.2641(3) -0.0017(3) 0.1472(2) 0.0243(10) Uani 1 1 d .
C10 C 0.2434(3) 0.0534(2) 0.0046(2) 0.0193(9) 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
O1 Nd1 O1 179.24(19) . 2_545
O1 Nd1 O4 96.82(15) . 19_656
O1 Nd1 O4 83.10(15) 2_545 19_656
O1 Nd1 O4 83.10(15) . 32_556
O1 Nd1 O4 96.82(15) 2_545 32_556
O4 Nd1 O4 168.76(17) 19_656 32_556
O1 Nd1 O3 92.91(14) . 19_656
O1 Nd1 O3 86.45(13) 2_545 19_656
O4 Nd1 O3 51.38(12) 19_656 19_656
O4 Nd1 O3 117.39(12) 32_556 19_656
O1 Nd1 O3 86.45(13) . 32_556
O1 Nd1 O3 92.91(14) 2_545 32_556
O4 Nd1 O3 117.39(12) 19_656 32_556
O4 Nd1 O3 51.38(12) 32_556 32_556
O3 Nd1 O3 66.02(16) 19_656 32_556
O1 Nd1 N1 115.72(14) . 2_545
O1 Nd1 N1 64.95(13) 2_545 2_545
O4 Nd1 N1 116.19(13) 19_656 2_545
O4 Nd1 N1 73.46(13) 32_556 2_545
O3 Nd1 N1 150.94(13) 19_656 2_545
O3 Nd1 N1 117.91(13) 32_556 2_545
O1 Nd1 N1 64.95(13) . .
O1 Nd1 N1 115.72(14) 2_545 .
O4 Nd1 N1 73.46(13) 19_656 .
O4 Nd1 N1 116.19(13) 32_556 .
O3 Nd1 N1 117.91(13) 19_656 .
O3 Nd1 N1 150.94(13) 32_556 .
N1 Nd1 N1 73.68(18) 2_545 .
O1 Nd1 C10 95.33(14) . 19_656
O1 Nd1 C10 84.27(13) 2_545 19_656
O4 Nd1 C10 25.45(13) 19_656 19_656
O4 Nd1 C10 143.31(13) 32_556 19_656
O3 Nd1 C10 25.93(12) 19_656 19_656
O3 Nd1 C10 91.94(13) 32_556 19_656
N1 Nd1 C10 136.76(13) 2_545 19_656
N1 Nd1 C10 95.59(13) . 19_656
O1 Nd1 C10 84.27(13) . 32_556
O1 Nd1 C10 95.33(14) 2_545 32_556
O4 Nd1 C10 143.31(13) 19_656 32_556
O4 Nd1 C10 25.45(13) 32_556 32_556
O3 Nd1 C10 91.94(13) 19_656 32_556
O3 Nd1 C10 25.93(12) 32_556 32_556
N1 Nd1 C10 95.59(13) 2_545 32_556
N1 Nd1 C10 136.76(13) . 32_556
C10 Nd1 C10 117.87(19) 19_656 32_556
O2 Nd2 O2 85.5(2) 8_544 14_445
O2 Nd2 O2 150.3(2) 8_544 11_454
O2 Nd2 O2 102.1(2) 14_445 11_454
O2 Nd2 O2 102.1(2) 8_544 .
O2 Nd2 O2 150.3(2) 14_445 .
O2 Nd2 O2 85.5(2) 11_454 .
O2 Nd2 O3 79.59(14) 8_544 14_445
O2 Nd2 O3 71.73(13) 14_445 14_445
O2 Nd2 O3 75.82(14) 11_454 14_445
O2 Nd2 O3 137.65(13) . 14_445
O2 Nd2 O3 75.82(14) 8_544 .
O2 Nd2 O3 137.65(13) 14_445 .
O2 Nd2 O3 79.59(14) 11_454 .
O2 Nd2 O3 71.73(13) . .
O3 Nd2 O3 67.72(16) 14_445 .
O2 Nd2 O3 71.73(13) 8_544 8_544
O2 Nd2 O3 79.59(14) 14_445 8_544
O2 Nd2 O3 137.65(13) 11_454 8_544
O2 Nd2 O3 75.82(14) . 8_544
O3 Nd2 O3 140.68(18) 14_445 8_544
O3 Nd2 O3 127.27(17) . 8_544
O2 Nd2 O3 137.65(13) 8_544 11_454
O2 Nd2 O3 75.82(14) 14_445 11_454
O2 Nd2 O3 71.73(13) 11_454 11_454
O2 Nd2 O3 79.59(14) . 11_454
O3 Nd2 O3 127.27(17) 14_445 11_454
O3 Nd2 O3 140.68(18) . 11_454
O3 Nd2 O3 67.72(16) 8_544 11_454
C9 O1 Nd1 127.6(3) . .
C9 O2 Nd2 160.0(4) . .
C10 O3 Nd2 154.0(3) . .
C10 O3 Nd1 92.8(3) . 27
Nd2 O3 Nd1 113.13(13) . 27
C10 O4 Nd1 96.2(3) . 27
O1W' O1W O1W 23(4) 11_455 11_455
O1W' O1W' O1W 27(10) 11_455 11_455
C3 N1 C1 104.6(4) . .
C3 N1 Nd1 138.1(3) . .
C1 N1 Nd1 113.2(3) . .
C3 N2 C2 105.8(4) . .
C4 N3 C8 125.9(11) . .
C4 N3 C4' 18.6(10) . .
C8 N3 C4' 108.0(9) . .
N1 C1 C2 109.1(4) . .
N1 C1 C9 117.2(4) . .
C2 C1 C9 133.4(4) . .
N2 C2 C1 107.3(4) . .
N2 C2 C10 118.8(4) . .
C1 C2 C10 133.7(4) . .
N1 C3 N2 113.1(4) . .
N1 C3 C7 123.3(5) . .
N2 C3 C7 123.5(5) . .
C4' C4 N3 133(2) . .
C4' C4 C5 19.0(18) . .
N3 C4 C5 118.6(13) . .
C4' C4 C5' 16.3(17) . .
N3 C4 C5' 117.6(11) . .
C5 C4 C5' 8.4(10) . .
C5 C4' C4 141(4) . .
C5 C4' C5' 19(2) . .
C4 C4' C5' 154(3) . .
C5 C4' N3 119(2) . .
C4 C4' N3 28.2(15) . .
C5' C4' N3 126.5(14) . .
C5' C5 C4' 138(4) . .
C5' C5 C4 152(3) . .
C4' C5 C4 19.7(18) . .
C5' C5 C6 59(2) . .
C4' C5 C6 137(2) . .
C4 C5 C6 122.2(13) . .
C5 C5' C6 96(3) . .
C5 C5' C4' 23(2) . .
C6 C5' C4' 109.6(15) . .
C5 C5' C4 20(2) . .
C6 C5' C4 99.8(11) . .
C4' C5' C4 9.8(10) . .
C5' C6 C7 134.2(11) . .
C5' C6 C5 24.7(8) . .
C7 C6 C5 113.0(10) . .
C6 C7 C8 118.6(6) . .
C6 C7 C3 121.7(6) . .
C8 C7 C3 119.7(5) . .
N3 C8 C7 121.4(7) . .
O2 C9 O1 123.1(5) . .
O2 C9 C1 121.4(5) . .
O1 C9 C1 115.5(4) . .
O4 C10 O3 119.6(4) . .
O4 C10 C2 118.1(4) . .
O3 C10 C2 122.3(4) . .
O4 C10 Nd1 58.4(3) . 27
O3 C10 Nd1 61.2(2) . 27
C2 C10 Nd1 175.9(3) . 27
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1 2.359(4) .
Nd1 O1 2.359(4) 2_545
Nd1 O4 2.486(4) 19_656
Nd1 O4 2.486(4) 32_556
Nd1 O3 2.547(3) 19_656
Nd1 O3 2.547(3) 32_556
Nd1 N1 2.601(4) 2_545
Nd1 N1 2.601(4) .
Nd1 C10 2.902(5) 19_656
Nd1 C10 2.902(5) 32_556
Nd2 O2 2.361(4) 8_544
Nd2 O2 2.361(4) 14_445
Nd2 O2 2.361(4) 11_454
Nd2 O2 2.361(4) .
Nd2 O3 2.490(4) 14_445
Nd2 O3 2.490(4) .
Nd2 O3 2.490(4) 8_544
Nd2 O3 2.490(4) 11_454
O1 C9 1.273(6) .
O2 C9 1.242(6) .
O3 C10 1.270(6) .
O3 Nd1 2.547(3) 27
O4 C10 1.254(6) .
O4 Nd1 2.486(4) 27
O1W O1W' 0.69(5) 11_455
O1W O1W 0.94(7) 11_455
O1W' O1W' 0.36(10) 11_455
O1W' O1W 0.69(5) 11_455
N1 C3 1.343(6) .
N1 C1 1.382(6) .
N2 C3 1.347(6) .
N2 C2 1.378(6) .
N3 C4 1.143(19) .
N3 C8 1.365(9) .
N3 C4' 1.76(2) .
C1 C2 1.382(7) .
C1 C9 1.481(7) .
C2 C10 1.478(6) .
C3 C7 1.476(7) .
C4 C4' 0.77(2) .
C4 C5 1.43(2) .
C4 C5' 2.00(2) .
C4' C5 0.75(2) .
C4' C5' 1.28(3) .
C5 C5' 0.616(17) .
C5 C6 1.467(19) .
C5' C6 1.264(17) .
C6 C7 1.387(8) .
C7 C8 1.396(8) .
C10 Nd1 2.902(5) 27
