#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319172.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_4319172
loop_
_publ_author_name
'Nicholas P. Chatterton'
'David M. L. Goodgame'
'David A. Grachvogel'
'Izhar Hussain'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Influence of the Counteranion on the Formation of Polymeric Networks by
 Metal Complexes of Hexamethylenebis(acetamide)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              312
_journal_page_last               317
_journal_paper_doi               10.1021/ic000673i
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H62 Cl6 N12 Nd2 O24'
_chemical_formula_weight         1500.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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                   13.9921(10)
_cell_length_b                   13.9921(10)
_cell_length_c                   25.705(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      4.72
_cell_volume                     4358.3(6)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1850
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        6.80
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       rhombs
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.57
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_restrained_S_obs      1.163
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+2.8027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0663
_refine_ls_wR_factor_obs         0.0611
_reflns_number_observed          1307
_reflns_number_total             1699
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000673i_2.cif
_cod_data_source_block           DMLG9903
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+2.8027P] 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^)+(0.0253P)^2^+2.8027P] 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      'R -3'
_cod_original_formula_sum        'C32 H62 N12 O24 Cl6 Nd2'
_cod_database_code               4319172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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'
'-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'
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 0.0000 0.0000 0.5000 0.0224(2) Uani 1 d S .
O1 O 0.1500(2) 0.1201(3) 0.44972(12) 0.0473(8) Uani 1 d . .
C1 C 0.2493(4) 0.1816(4) 0.4370(2) 0.0424(11) Uani 1 d . .
C2 C 0.3255(4) 0.2733(5) 0.4719(2) 0.069(2) Uani 1 d . .
H2A H 0.3835(4) 0.3304(5) 0.4516(2) 0.104 Uiso 1 d R .
H2B H 0.3568(4) 0.2458(5) 0.4970(2) 0.104 Uiso 1 d R .
H2C H 0.2854(4) 0.3025(5) 0.4896(2) 0.104 Uiso 1 d R .
N3 N 0.2880(3) 0.1683(3) 0.3934(2) 0.0455(10) Uani 1 d D .
H3A H 0.3595(9) 0.2100(27) 0.3845(15) 0.038(12) Uiso 1 d D .
C4 C 0.2228(4) 0.0796(4) 0.3563(2) 0.0470(12) Uani 1 d . .
H4A H 0.2498(4) 0.1050(4) 0.3214(2) 0.056 Uiso 1 calc R .
H4B H 0.1464(4) 0.0619(4) 0.3578(2) 0.056 Uiso 1 calc R .
C5 C 0.2291(4) -0.0237(4) 0.3677(2) 0.0525(13) Uani 1 d . .
H5A H 0.3059(4) -0.0050(4) 0.3683(2) 0.063 Uiso 1 calc R .
H5B H 0.1981(4) -0.0515(4) 0.4018(2) 0.063 Uiso 1 calc R .
C6 C 0.1680(4) -0.1127(4) 0.3279(2) 0.0499(12) Uani 1 d . .
H6A H 0.2020(4) -0.0855(4) 0.2942(2) 0.060 Uiso 1 calc R .
H6B H 0.0927(4) -0.1272(4) 0.3258(2) 0.060 Uiso 1 calc R .
Nd2 Nd 0.6667 0.3333 0.3333 0.0254(2) Uani 1 d S .
N10 N 0.5368(3) 0.1313(3) 0.40182(13) 0.0366(8) Uani 1 d . .
O11 O 0.5967(2) 0.1319(2) 0.36424(11) 0.0418(7) Uani 1 d . .
O12 O 0.5371(2) 0.2205(2) 0.41015(11) 0.0399(7) Uani 1 d . .
O13 O 0.4824(3) 0.0490(3) 0.42791(13) 0.0607(10) Uani 1 d . .
C20 C 0.6667 0.3333 0.5249(3) 0.047(2) Uani 1 d S .
H20A H 0.6667 0.3333 0.4868(3) 0.056 Uiso 1 calc SR .
Cl Cl 0.60449(15) 0.19623(12) 0.54636(6) 0.0781(5) Uani 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'
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
O1 Nd1 O1 91.94(11) 12_556 11_556 ?
O1 Nd1 O1 91.94(11) 12_556 10_556 ?
O1 Nd1 O1 91.94(11) 11_556 10_556 ?
O1 Nd1 O1 180.0 12_556 3 ?
O1 Nd1 O1 88.06(11) 11_556 3 ?
O1 Nd1 O1 88.06(11) 10_556 3 ?
O1 Nd1 O1 88.06(11) 12_556 . ?
O1 Nd1 O1 88.06(11) 11_556 . ?
O1 Nd1 O1 180.0 10_556 . ?
O1 Nd1 O1 91.94(11) 3 . ?
O1 Nd1 O1 88.06(11) 12_556 2 ?
O1 Nd1 O1 180.0 11_556 2 ?
O1 Nd1 O1 88.06(11) 10_556 2 ?
O1 Nd1 O1 91.94(11) 3 2 ?
O1 Nd1 O1 91.94(11) . 2 ?
C1 O1 Nd1 158.6(3) . . ?
O1 C1 N3 121.6(5) . . ?
O1 C1 C2 120.2(4) . . ?
N3 C1 C2 118.2(4) . . ?
C1 N3 C4 123.7(4) . . ?
N3 C4 C5 111.9(4) . . ?
C6 C5 C4 112.2(4) . . ?
C5 C6 C6 114.8(5) . 16_545 ?
O11 Nd2 O11 68.89(6) . 18_545 ?
O11 Nd2 O11 111.11(6) . 2_655 ?
O11 Nd2 O11 68.89(6) 18_545 2_655 ?
O11 Nd2 O11 68.89(6) . 17 ?
O11 Nd2 O11 111.11(6) 18_545 17 ?
O11 Nd2 O11 180.0 2_655 17 ?
O11 Nd2 O11 180.0 . 16_655 ?
O11 Nd2 O11 111.11(6) 18_545 16_655 ?
O11 Nd2 O11 68.89(6) 2_655 16_655 ?
O11 Nd2 O11 111.11(6) 17 16_655 ?
O11 Nd2 O11 111.11(6) . 3_665 ?
O11 Nd2 O11 180.0 18_545 3_665 ?
O11 Nd2 O11 111.11(6) 2_655 3_665 ?
O11 Nd2 O11 68.89(6) 17 3_665 ?
O11 Nd2 O11 68.89(6) 16_655 3_665 ?
O11 Nd2 O12 67.93(9) . 18_545 ?
O11 Nd2 O12 48.93(9) 18_545 18_545 ?
O11 Nd2 O12 114.29(9) 2_655 18_545 ?
O11 Nd2 O12 65.71(9) 17 18_545 ?
O11 Nd2 O12 112.07(9) 16_655 18_545 ?
O11 Nd2 O12 131.07(9) 3_665 18_545 ?
O11 Nd2 O12 131.07(9) . 16_655 ?
O11 Nd2 O12 65.71(9) 18_545 16_655 ?
O11 Nd2 O12 67.93(9) 2_655 16_655 ?
O11 Nd2 O12 112.07(9) 17 16_655 ?
O11 Nd2 O12 48.93(9) 16_655 16_655 ?
O11 Nd2 O12 114.29(9) 3_665 16_655 ?
O12 Nd2 O12 69.02(10) 18_545 16_655 ?
O11 Nd2 O12 114.29(9) . 17 ?
O11 Nd2 O12 112.07(9) 18_545 17 ?
O11 Nd2 O12 131.07(9) 2_655 17 ?
O11 Nd2 O12 48.93(9) 17 17 ?
O11 Nd2 O12 65.71(9) 16_655 17 ?
O11 Nd2 O12 67.93(9) 3_665 17 ?
O12 Nd2 O12 69.02(10) 18_545 17 ?
O12 Nd2 O12 69.02(11) 16_655 17 ?
O11 Nd2 O12 65.71(9) . 2_655 ?
O11 Nd2 O12 67.93(9) 18_545 2_655 ?
O11 Nd2 O12 48.93(9) 2_655 2_655 ?
O11 Nd2 O12 131.07(9) 17 2_655 ?
O11 Nd2 O12 114.29(9) 16_655 2_655 ?
O11 Nd2 O12 112.07(9) 3_665 2_655 ?
O12 Nd2 O12 110.98(10) 18_545 2_655 ?
O12 Nd2 O12 110.98(11) 16_655 2_655 ?
O12 Nd2 O12 180.0 17 2_655 ?
O11 Nd2 O12 48.93(9) . . ?
O11 Nd2 O12 114.29(9) 18_545 . ?
O11 Nd2 O12 112.07(9) 2_655 . ?
O11 Nd2 O12 67.93(9) 17 . ?
O11 Nd2 O12 131.07(9) 16_655 . ?
O11 Nd2 O12 65.71(9) 3_665 . ?
O12 Nd2 O12 110.98(11) 18_545 . ?
O12 Nd2 O12 180.0 16_655 . ?
O12 Nd2 O12 110.98(11) 17 . ?
O12 Nd2 O12 69.02(10) 2_655 . ?
O11 Nd2 O12 112.07(9) . 3_665 ?
O11 Nd2 O12 131.07(9) 18_545 3_665 ?
O11 Nd2 O12 65.71(9) 2_655 3_665 ?
O11 Nd2 O12 114.29(9) 17 3_665 ?
O11 Nd2 O12 67.93(9) 16_655 3_665 ?
O11 Nd2 O12 48.93(9) 3_665 3_665 ?
O12 Nd2 O12 180.0 18_545 3_665 ?
O12 Nd2 O12 110.98(11) 16_655 3_665 ?
O12 Nd2 O12 110.98(10) 17 3_665 ?
O12 Nd2 O12 69.02(10) 2_655 3_665 ?
O12 Nd2 O12 69.02(11) . 3_665 ?
O13 N10 O12 122.2(4) . . ?
O13 N10 O11 121.4(4) . . ?
O12 N10 O11 116.4(3) . . ?
N10 O11 Nd2 97.3(2) . . ?
N10 O12 Nd2 97.3(2) . . ?
Cl C20 Cl 110.6(2) . 2_655 ?
Cl C20 Cl 110.6(2) . 3_665 ?
Cl C20 Cl 110.6(2) 2_655 3_665 ?
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 2.318(3) 12_556 ?
Nd1 O1 2.318(3) 11_556 ?
Nd1 O1 2.318(3) 10_556 ?
Nd1 O1 2.318(3) 3 ?
Nd1 O1 2.318(3) . ?
Nd1 O1 2.318(3) 2 ?
O1 C1 1.257(5) . ?
C1 N3 1.297(6) . ?
C1 C2 1.490(6) . ?
N3 C4 1.467(6) . ?
C4 C5 1.520(6) . ?
C5 C6 1.505(6) . ?
C6 C6 1.517(9) 16_545 ?
Nd2 O11 2.603(3) . ?
Nd2 O11 2.603(3) 18_545 ?
Nd2 O11 2.603(3) 2_655 ?
Nd2 O11 2.603(3) 17 ?
Nd2 O11 2.603(3) 16_655 ?
Nd2 O11 2.603(3) 3_665 ?
Nd2 O12 2.611(3) 18_545 ?
Nd2 O12 2.611(3) 16_655 ?
Nd2 O12 2.611(3) 17 ?
Nd2 O12 2.611(3) 2_655 ?
Nd2 O12 2.611(3) . ?
Nd2 O12 2.611(3) 3_665 ?
N10 O13 1.217(4) . ?
N10 O12 1.264(4) . ?
N10 O11 1.276(4) . ?
C20 Cl 1.753(3) . ?
C20 Cl 1.753(3) 2_655 ?
C20 Cl 1.753(3) 3_665 ?
