#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:36:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179798 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/94/7009457.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_7009457
loop_
_publ_author_name
'Su, Cheng-Yong'
'Kang, Bei-Sheng'
'Yang, Qing-Chuan'
'Mak, Thomas C. W.'
_publ_section_title
;
 Doubly interpenetrating stereoisomeric three-dimensional frameworks of
 tripodal neodymium(III) complexes from potentially spacer-controlled
 enantioselective self-assembly
;
_journal_issue                   12
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1857
_journal_paper_doi               10.1039/b001236j
_journal_year                    2000
_chemical_formula_sum            'C78 H70 Cl3 N20 Nd O14'
_chemical_formula_weight         1762.13
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           155
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   16.403(2)
_cell_length_b                   16.403(2)
_cell_length_c                   27.497(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6407.1(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker AXS Smart CCD'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7875
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale purple'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       Block
_exptl_crystal_F_000             2703
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.276
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1016P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1466
_refine_ls_wR_factor_obs         0.1230
_reflns_number_observed          2029
_reflns_number_total             2064
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b001236j.txt
_cod_data_source_block           r32
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      R32
_cod_database_code               7009457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Nd1 Nd 1.3333 0.6667 0.6667 0.05483(6) Uani 1 d S .
N1 N 1.3333 0.6667 0.56570(9) 0.0613(7) Uani 1 d S .
N2 N 1.2365(2) 0.4138(2) 0.56085(9) 0.0858(9) Uani 1 d . .
H2A H 1.2421(2) 0.3971(2) 0.53039(9) 0.080 Uiso 1 d R .
N3 N 1.2595(2) 0.50536(12) 0.62433(6) 0.0661(6) Uani 1 d . .
C1 C 1.3398(2) 0.5857(2) 0.54812(9) 0.0713(8) Uani 1 d . .
H1B H 1.3199(2) 0.5737(2) 0.51478(9) 0.080 Uiso 1 d R .
H1C H 1.4035(2) 0.5982(2) 0.54988(9) 0.080 Uiso 1 d R .
C2 C 1.2767(2) 0.5008(2) 0.57785(9) 0.0689(9) Uani 1 d . .
C3 C 1.1859(3) 0.3525(2) 0.59875(9) 0.0901(11) Uani 1 d . .
C4 C 1.1249(5) 0.2567(2) 0.60169(14) 0.131(2) Uani 1 d . .
H4A H 1.1054(5) 0.2176(2) 0.57321(14) 0.080 Uiso 1 d R .
C5 C 1.0928(4) 0.2198(3) 0.6451(2) 0.144(3) Uani 1 d . .
H5A H 1.0577(4) 0.1527(3) 0.6491(2) 0.080 Uiso 1 d R .
C6 C 1.1046(4) 0.2760(3) 0.6854(2) 0.144(3) Uani 1 d . .
H6A H 1.0768(4) 0.2481(3) 0.7161(2) 0.080 Uiso 1 d R .
C7 C 1.1601(2) 0.3732(2) 0.68272(12) 0.0906(13) Uani 1 d . .
H7A H 1.1682(2) 0.4129(2) 0.71009(12) 0.080 Uiso 1 d R .
C8 C 1.2007(3) 0.4114(2) 0.63863(8) 0.0766(8) Uani 1 d . .
N4 N 1.0314(2) 0.5596(3) 0.87193(10) 0.1085(11) Uani 1 d . .
C9 C 0.9924(3) 0.4693(2) 0.94638(12) 0.123(2) Uani 1 d . .
H9A H 0.9773(3) 0.4109(2) 0.96183(12) 0.080 Uiso 1 d R .
C10 C 1.0053(4) 0.4798(3) 0.89456(12) 0.137(2) Uani 1 d . .
H10A H 0.9918(4) 0.4257(3) 0.87526(12) 0.080 Uiso 1 d R .
C11 C 1.0414(3) 0.6275(3) 0.89834(14) 0.118(2) Uani 1 d . .
H11A H 1.0604(3) 0.6866(3) 0.88267(14) 0.080 Uiso 1 d R .
C12 C 1.0331(4) 0.6252(3) 0.94857(14) 0.115(2) Uani 1 d . .
H12A H 1.0419(4) 0.6793(3) 0.96650(14) 0.080 Uiso 1 d R .
C13 C 1.0074(2) 0.5435(2) 0.97376(10) 0.0834(9) Uani 1 d . .
Cl1 Cl 1.22901(10) 0.89567(10) 0.8333 0.1418(6) Uani 1 d SD .
O11 O 1.3050(2) 0.9200(3) 0.80161(11) 0.1051(13) Uiso 0.60 d PD .
O12 O 1.1743(4) 0.7989(2) 0.8404(2) 0.219(5) Uiso 0.40 d PD .
O13 O 1.1710(2) 0.9256(2) 0.8090(2) 0.253(6) Uiso 0.60 d PD .
O14 O 1.2582(4) 0.9455(3) 0.87720(10) 0.138(3) Uiso 0.40 d PD .
O1W O 1.3333 0.6667 0.9278(5) 0.310(6) Uiso 1 d S .
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'
Cl Cl 0.1484 0.1585 '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
N3 Nd1 N3 82.87(15) 3_775 11_566 ?
N3 Nd1 N3 75.05(15) 3_775 10_546 ?
N3 Nd1 N3 101.12(5) 11_566 10_546 ?
N3 Nd1 N3 175.0(2) 3_775 12_766 ?
N3 Nd1 N3 101.12(5) 11_566 12_766 ?
N3 Nd1 N3 101.12(5) 10_546 12_766 ?
N3 Nd1 N3 101.12(5) 3_775 2_755 ?
N3 Nd1 N3 75.1(2) 11_566 2_755 ?
N3 Nd1 N3 175.0(2) 10_546 2_755 ?
N3 Nd1 N3 82.87(15) 12_766 2_755 ?
N3 Nd1 N3 101.12(5) 3_775 . ?
N3 Nd1 N3 175.0(2) 11_566 . ?
N3 Nd1 N3 82.87(15) 10_546 . ?
N3 Nd1 N3 75.06(15) 12_766 . ?
N3 Nd1 N3 101.12(5) 2_755 . ?
N3 Nd1 N1 116.90(4) 3_775 10_546 ?
N3 Nd1 N1 63.10(4) 11_566 10_546 ?
N3 Nd1 N1 63.09(4) 10_546 10_546 ?
N3 Nd1 N1 63.10(4) 12_766 10_546 ?
N3 Nd1 N1 116.90(4) 2_755 10_546 ?
N3 Nd1 N1 116.90(4) . 10_546 ?
N3 Nd1 N1 63.10(4) 3_775 . ?
N3 Nd1 N1 116.90(4) 11_566 . ?
N3 Nd1 N1 116.90(4) 10_546 . ?
N3 Nd1 N1 116.91(4) 12_766 . ?
N3 Nd1 N1 63.10(4) 2_755 . ?
N3 Nd1 N1 63.10(4) . . ?
N1 Nd1 N1 180.0 10_546 . ?
C1 N1 C1 109.69(14) 3_775 2_755 ?
C1 N1 C1 109.69(14) 3_775 . ?
C1 N1 C1 109.69(14) 2_755 . ?
C1 N1 Nd1 109.25(14) 3_775 . ?
C1 N1 Nd1 109.25(14) 2_755 . ?
C1 N1 Nd1 109.25(14) . . ?
C2 N2 C3 108.1(2) . . ?
C2 N3 C8 104.9(2) . . ?
C2 N3 Nd1 119.51(15) . . ?
C8 N3 Nd1 135.55(15) . . ?
N1 C1 C2 109.5(2) . . ?
N3 C2 N2 113.5(2) . . ?
N3 C2 C1 123.0(2) . . ?
N2 C2 C1 123.4(2) . . ?
C4 C3 N2 134.1(3) . . ?
C4 C3 C8 121.1(3) . . ?
N2 C3 C8 104.6(2) . . ?
C5 C4 C3 118.0(3) . . ?
C4 C5 C6 121.6(4) . . ?
C7 C6 C5 120.8(4) . . ?
C8 C7 C6 117.4(3) . . ?
C7 C8 C3 120.0(2) . . ?
C7 C8 N3 131.0(2) . . ?
C3 C8 N3 109.0(2) . . ?
C11 N4 C10 115.9(3) . . ?
C13 C9 C10 119.7(3) . . ?
N4 C10 C9 123.1(4) . . ?
N4 C11 C12 125.4(4) . . ?
C13 C12 C11 120.4(4) . . ?
C9 C13 C12 115.4(3) . . ?
C9 C13 C13 122.1(2) . 6_767 ?
C12 C13 C13 122.5(2) . 6_767 ?
O12 Cl1 O14 112.5(3) 16_546 16_546 ?
O12 Cl1 O14 112.5(3) . . ?
O12 Cl1 O11 112.6(3) 16_546 16_546 ?
O14 Cl1 O11 111.9(3) 16_546 16_546 ?
O12 Cl1 O11 112.6(3) . . ?
O14 Cl1 O11 111.9(3) . . ?
O12 Cl1 O13 107.2(3) . . ?
O14 Cl1 O13 107.1(3) . . ?
O11 Cl1 O13 105.0(2) . . ?
O12 Cl1 O13 107.1(3) 16_546 16_546 ?
O14 Cl1 O13 107.1(3) 16_546 16_546 ?
O11 Cl1 O13 105.0(2) 16_546 16_546 ?
O12 O12 O13 126.4(3) 16_546 16_546 ?
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 N3 2.573(2) 3_775 ?
Nd1 N3 2.573(2) 11_566 ?
Nd1 N3 2.573(2) 10_546 ?
Nd1 N3 2.573(2) 12_766 ?
Nd1 N3 2.573(2) 2_755 ?
Nd1 N3 2.573(2) . ?
Nd1 N1 2.776(3) 10_546 ?
Nd1 N1 2.776(3) . ?
N1 C1 1.466(4) 3_775 ?
N1 C1 1.466(4) 2_755 ?
N1 C1 1.466(4) . ?
N2 C2 1.322(4) . ?
N2 C3 1.397(4) . ?
N3 C2 1.319(3) . ?
N3 C8 1.405(3) . ?
C1 C2 1.495(3) . ?
C3 C4 1.380(4) . ?
C3 C8 1.400(4) . ?
C4 C5 1.322(6) . ?
C5 C6 1.393(7) . ?
C6 C7 1.388(5) . ?
C7 C8 1.374(4) . ?
N4 C11 1.269(6) . ?
N4 C10 1.312(6) . ?
C9 C13 1.346(5) . ?
C9 C10 1.438(5) . ?
C11 C12 1.386(6) . ?
C12 C13 1.374(5) . ?
C13 C13 1.458(6) 6_767 ?
Cl1 O12 1.392(3) 16_546 ?
Cl1 O12 1.392(3) . ?
Cl1 O14 1.400(3) 16_546 ?
Cl1 O14 1.400(3) . ?
Cl1 O11 1.406(3) 16_546 ?
Cl1 O11 1.406(3) . ?
Cl1 O13 1.436(3) . ?
Cl1 O13 1.436(3) 16_546 ?
