#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005481.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_7005481
loop_
_publ_author_name
'Chesman, Anthony S. R.'
'Turner, David R.'
'Izgorodina, Ekaterina I.'
'Batten, Stuart R.'
'Deacon, Glen B.'
_publ_section_title
;
 Homoleptic 12-coordinate lanthanoids with eta(2)-nitroso ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1371
_journal_page_last               1373
_journal_paper_doi               10.1039/b702473h
_journal_year                    2007
_chemical_formula_moiety         'C18 N18 Nd1 O6, 3(C8 H20 N1)'
_chemical_formula_sum            'C42 H60 N21 Nd O6'
_chemical_formula_weight         1099.35
_chemical_name_common
;tetraethylammonium
hexa(dicyanonitrosomethanido)neodymiate(iii)
;
_chemical_name_systematic
;
tetraethylammonium hexa(dicyanonitrosomethanido)neodymiate(III)
;
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_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            8
_cell_length_a                   22.4898(3)
_cell_length_b                   22.4898(3)
_cell_length_c                   22.4898(3)
_cell_measurement_reflns_used    14413
_cell_measurement_temperature    123(2)
_cell_volume                     11375.1(3)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14411
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.972
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0265
_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)+(0.0173P)²+14.7401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                1624
_reflns_number_total             2179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702473h.txt
_cod_data_source_block
c:\docume~1\owner\mydocu~1\xray\anthony\ac1669\isom_nd
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_Hall     -I2b2c3
_cod_original_sg_symbol_H-M      Ia-3
_cod_original_formula_sum        'C42 H60 N21 Nd1 O6'
_cod_database_code               7005481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z+1/2, x'
'z, -x, -y+1/2'
'-y+1/2, z, -x'
'-z, -x+1/2, y'
'-z+1/2, x, -y'
'y, -z, -x+1/2'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'z+1/2, -x+1/2, -y+1'
'-y+1, z+1/2, -x+1/2'
'-z+1/2, -x+1, y+1/2'
'-z+1, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z-1/2, -x'
'-z, x, y-1/2'
'y-1/2, -z, x'
'z, x-1/2, -y'
'z-1/2, -x, y'
'-y, z, x-1/2'
'x, y-1/2, -z'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x+1/2, y'
'y, -z+1/2, x+1/2'
'z+1/2, x, -y+1/2'
'z, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.5000 0.5000 0.5000 0.01940(8) Uani 1 6 d S . .
O1 O 0.41926(6) 0.55647(6) 0.44762(6) 0.0267(3) Uani 1 1 d . . .
N4 N 0.65688(11) 0.5000 0.2500 0.0280(5) Uani 1 2 d S . .
N1 N 0.43462(7) 0.51624(7) 0.40924(7) 0.0240(4) Uani 1 1 d . . .
N3 N 0.32253(9) 0.58856(10) 0.33604(9) 0.0419(5) Uani 1 1 d . . .
N2 N 0.43695(10) 0.43065(9) 0.28619(9) 0.0483(6) Uani 1 1 d . . .
C3 C 0.35948(10) 0.55495(10) 0.34468(9) 0.0297(5) Uani 1 1 d . . .
C1 C 0.40642(9) 0.51406(9) 0.35820(9) 0.0247(4) Uani 1 1 d . . .
C2 C 0.42333(10) 0.46772(10) 0.31797(10) 0.0327(5) Uani 1 1 d . . .
C4 C 0.61855(10) 0.48999(10) 0.19543(9) 0.0329(5) Uani 1 1 d . . .
H4A H 0.5955 0.5267 0.1876 0.039 Uiso 1 1 calc R . .
H4B H 0.6449 0.4832 0.1609 0.039 Uiso 1 1 calc R . .
C5 C 0.57567(12) 0.43848(12) 0.19996(11) 0.0463(6) Uani 1 1 d . . .
H5A H 0.5477 0.4457 0.2326 0.069 Uiso 1 1 calc R . .
H5B H 0.5978 0.4018 0.2077 0.069 Uiso 1 1 calc R . .
H5C H 0.5537 0.4345 0.1625 0.069 Uiso 1 1 calc R . .
C6 C 0.69497(11) 0.44600(11) 0.26340(10) 0.0366(6) Uani 1 1 d . . .
H6A H 0.6684 0.4125 0.2738 0.044 Uiso 1 1 calc R . .
H6B H 0.7197 0.4548 0.2988 0.044 Uiso 1 1 calc R . .
C7 C 0.73567(13) 0.42620(14) 0.21336(12) 0.0570(8) Uani 1 1 d . . .
H7A H 0.7618 0.4591 0.2020 0.085 Uiso 1 1 calc R . .
H7B H 0.7117 0.4142 0.1790 0.085 Uiso 1 1 calc R . .
H7C H 0.7598 0.3924 0.2267 0.085 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
_geom_angle_publ_flag
O1 Nd1 O1 105.31(4) 26_666 27_666 ?
O1 Nd1 O1 74.69(4) 26_666 3 ?
O1 Nd1 O1 180.0 27_666 3 ?
O1 Nd1 O1 74.69(4) 26_666 . ?
O1 Nd1 O1 74.69(4) 27_666 . ?
O1 Nd1 O1 105.31(3) 3 . ?
O1 Nd1 O1 180.0 26_666 2 ?
O1 Nd1 O1 74.69(4) 27_666 2 ?
O1 Nd1 O1 105.31(4) 3 2 ?
O1 Nd1 O1 105.31(4) . 2 ?
O1 Nd1 O1 105.31(4) 26_666 25_666 ?
O1 Nd1 O1 105.31(3) 27_666 25_666 ?
O1 Nd1 O1 74.69(4) 3 25_666 ?
O1 Nd1 O1 180.00(6) . 25_666 ?
O1 Nd1 O1 74.69(4) 2 25_666 ?
O1 Nd1 N1 77.24(5) 26_666 27_666 ?
O1 Nd1 N1 29.75(5) 27_666 27_666 ?
O1 Nd1 N1 150.25(5) 3 27_666 ?
O1 Nd1 N1 76.19(5) . 27_666 ?
O1 Nd1 N1 102.76(5) 2 27_666 ?
O1 Nd1 N1 103.81(5) 25_666 27_666 ?
O1 Nd1 N1 29.75(5) 26_666 26_666 ?
O1 Nd1 N1 103.81(5) 27_666 26_666 ?
O1 Nd1 N1 76.19(5) 3 26_666 ?
O1 Nd1 N1 102.76(5) . 26_666 ?
O1 Nd1 N1 150.25(5) 2 26_666 ?
O1 Nd1 N1 77.24(5) 25_666 26_666 ?
N1 Nd1 N1 74.57(6) 27_666 26_666 ?
O1 Nd1 N1 76.19(5) 26_666 . ?
O1 Nd1 N1 102.76(5) 27_666 . ?
O1 Nd1 N1 77.24(5) 3 . ?
O1 Nd1 N1 29.75(5) . . ?
O1 Nd1 N1 103.81(5) 2 . ?
O1 Nd1 N1 150.25(5) 25_666 . ?
N1 Nd1 N1 105.43(6) 27_666 . ?
N1 Nd1 N1 105.43(6) 26_666 . ?
O1 Nd1 N1 102.76(5) 26_666 3 ?
O1 Nd1 N1 150.25(5) 27_666 3 ?
O1 Nd1 N1 29.75(5) 3 3 ?
O1 Nd1 N1 103.81(5) . 3 ?
O1 Nd1 N1 77.24(5) 2 3 ?
O1 Nd1 N1 76.19(5) 25_666 3 ?
N1 Nd1 N1 180.00(6) 27_666 3 ?
N1 Nd1 N1 105.43(6) 26_666 3 ?
N1 Nd1 N1 74.57(6) . 3 ?
O1 Nd1 N1 103.81(5) 26_666 25_666 ?
O1 Nd1 N1 77.24(5) 27_666 25_666 ?
O1 Nd1 N1 102.76(5) 3 25_666 ?
O1 Nd1 N1 150.25(5) . 25_666 ?
O1 Nd1 N1 76.19(5) 2 25_666 ?
O1 Nd1 N1 29.75(5) 25_666 25_666 ?
N1 Nd1 N1 74.57(6) 27_666 25_666 ?
N1 Nd1 N1 74.57(6) 26_666 25_666 ?
N1 Nd1 N1 180.0 . 25_666 ?
N1 Nd1 N1 105.43(6) 3 25_666 ?
O1 Nd1 N1 150.25(5) 26_666 2 ?
O1 Nd1 N1 76.19(5) 27_666 2 ?
O1 Nd1 N1 103.81(5) 3 2 ?
O1 Nd1 N1 77.24(5) . 2 ?
O1 Nd1 N1 29.75(5) 2 2 ?
O1 Nd1 N1 102.76(5) 25_666 2 ?
N1 Nd1 N1 105.43(6) 27_666 2 ?
N1 Nd1 N1 180.0 26_666 2 ?
N1 Nd1 N1 74.57(6) . 2 ?
N1 Nd1 N1 74.57(6) 3 2 ?
N1 Nd1 N1 105.43(6) 25_666 2 ?
N1 O1 Nd1 76.51(10) . . ?
C6 N4 C6 111.2(2) 11_565 . ?
C6 N4 C4 106.21(12) 11_565 . ?
C6 N4 C4 111.29(12) . . ?
C6 N4 C4 111.29(12) 11_565 11_565 ?
C6 N4 C4 106.21(12) . 11_565 ?
C4 N4 C4 110.7(2) . 11_565 ?
O1 N1 C1 118.64(17) . . ?
O1 N1 Nd1 73.74(9) . . ?
C1 N1 Nd1 167.56(14) . . ?
N3 C3 C1 177.3(2) . . ?
N1 C1 C2 116.85(19) . . ?
N1 C1 C3 121.18(19) . . ?
C2 C1 C3 121.93(19) . . ?
N2 C2 C1 179.6(3) . . ?
C5 C4 N4 114.97(17) . . ?
C5 C4 H4A 108.5 . . ?
N4 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
N4 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 C7 115.36(19) . . ?
N4 C6 H6A 108.4 . . ?
C7 C6 H6A 108.4 . . ?
N4 C6 H6B 108.4 . . ?
C7 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 O1 2.5096(14) 26_666 ?
Nd1 O1 2.5096(14) 27_666 ?
Nd1 O1 2.5096(14) 3 ?
Nd1 O1 2.5096(14) . ?
Nd1 O1 2.5096(14) 2 ?
Nd1 O1 2.5096(14) 25_666 ?
Nd1 N1 2.5421(17) 27_666 ?
Nd1 N1 2.5421(17) 26_666 ?
Nd1 N1 2.5421(17) . ?
Nd1 N1 2.5421(17) 3 ?
Nd1 N1 2.5421(17) 25_666 ?
Nd1 N1 2.5421(17) 2 ?
O1 N1 1.297(2) . ?
N4 C6 1.516(3) 11_565 ?
N4 C6 1.516(3) . ?
N4 C4 1.517(2) . ?
N4 C4 1.517(2) 11_565 ?
N1 C1 1.312(3) . ?
N3 C3 1.140(3) . ?
N2 C2 1.140(3) . ?
C3 C1 1.433(3) . ?
C1 C2 1.432(3) . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.517(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
