#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:23:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179375 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/72/4327275.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_4327275
loop_
_publ_author_name
'Xin-min Gan'
'Brian M. Rapko'
'Jesse Fox'
'Iris Binyamin'
'Sylvie Pailloux'
'Eileen N. Duesler'
'Robert T. Paine'
_publ_section_title
;
 A Three-Dimensional Framework Structure Constructed from
 2-(2-Pyridyl-N-oxide) Ethylphosphonic Acid and Nd(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3741
_journal_page_last               3745
_journal_paper_doi               10.1021/ic051937+
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C21 H27 N3 Nd O12 P3'
_chemical_formula_weight         750.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           'rhombohedral, hexagonal'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_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            6
_cell_length_a                   21.081(3)
_cell_length_b                   21.081(3)
_cell_length_c                   10.4954(15)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.45
_cell_measurement_theta_min      3.86
_cell_volume                     4039.4(10)
_computing_cell_refinement       'Siemens XSCANS, 1991'
_computing_data_collection       'Siemens XSCANS, 1991'
_computing_data_reduction        'Siemens XSCANS, 1991'
_computing_molecular_graphics    'Siemens SHELXTL Version 5, 1994'
_computing_publication_material  'Siemens SHELXTL Version 5, 1994'
_computing_structure_refinement  'Siemens SHELXTL Version 5, 1994'
_computing_structure_solution    'Siemens SHELXTL Version 5, 1994'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9597
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.8286
_exptl_absorpt_correction_T_min  0.7603
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    none
_exptl_crystal_description       rod
_exptl_crystal_F_000             2250
_exptl_crystal_size_max          0.529
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.053
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_restrained_S_obs      1.105
_refine_ls_R_factor_all          0.0194
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0240P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0417
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                1569
_reflns_number_total             1760
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0519372Bsi20051020_020000.cif
_cod_data_source_block           rtp991o
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0240P)^2^+3.0000P] 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^)+(0.0240P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4039.5(10)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4327275
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
Nd1 Nd 0.0000 0.0000 0.0000 0.01722(7) Uani 1 d S
Nd2 Nd 0.0000 0.0000 0.5000 0.01672(7) Uani 1 d S
P P -0.02102(3) 0.11126(2) 0.25134(4) 0.01964(10) Uani 1 d .
O1 O 0.16921(10) 0.37492(9) 0.1138(2) 0.0484(4) Uani 1 d .
O2 O -0.07017(9) 0.14708(9) 0.2453(2) 0.0347(4) Uani 1 d .
H2A H -0.0822(16) 0.1499(16) 0.3005(27) 0.045(10) Uiso 1 d .
O3 O -0.03399(7) 0.06797(7) 0.13008(12) 0.0279(3) Uani 1 d .
O4 O -0.03572(7) 0.06768(7) 0.37233(12) 0.0288(3) Uani 1 d .
N N 0.21183(10) 0.34531(9) 0.1154(2) 0.0322(4) Uani 1 d .
C1 C 0.28555(14) 0.39018(14) 0.1130(2) 0.0481(6) Uani 1 d .
H1 H 0.2994(15) 0.4418(16) 0.1123(25) 0.054(8) Uiso 1 d .
C2 C 0.33097(15) 0.3623(2) 0.1143(3) 0.0613(9) Uani 1 d .
H2 H 0.3766(18) 0.3930(17) 0.1100(29) 0.075(10) Uiso 1 d .
C3 C 0.3029(2) 0.2878(2) 0.1203(3) 0.0583(8) Uani 1 d .
H3 H 0.3326(19) 0.2675(18) 0.1234(32) 0.083(11) Uiso 1 d .
C4 C 0.22850(14) 0.24330(15) 0.1238(2) 0.0418(5) Uani 1 d .
H4 H 0.2052(16) 0.1931(17) 0.1262(27) 0.064(9) Uiso 1 d .
C5 C 0.18195(11) 0.27149(11) 0.1213(2) 0.0276(4) Uani 1 d .
C6 C 0.10030(11) 0.22384(11) 0.1253(2) 0.0315(4) Uani 1 d .
H6A H 0.0797(14) 0.2573(14) 0.1009(23) 0.044(7) Uiso 1 d .
H6B H 0.0880(12) 0.1886(13) 0.0547(21) 0.034(6) Uiso 1 d .
C7 C 0.07323(12) 0.18327(12) 0.2521(2) 0.0310(4) Uani 1 d .
H7A H 0.1022(13) 0.1618(13) 0.2724(22) 0.036(6) Uiso 1 d .
H7B H 0.0793(14) 0.2149(14) 0.3202(25) 0.050(7) Uiso 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'
P P 0.1023 0.0942 '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
O3 Nd1 O3 180.0 12 3
O3 Nd1 O3 89.29(5) 12 11
O3 Nd1 O3 90.71(5) 3 11
O3 Nd1 O3 90.71(5) 12 2
O3 Nd1 O3 89.29(5) 3 2
O3 Nd1 O3 180.0 11 2
O3 Nd1 O3 90.71(5) 12 .
O3 Nd1 O3 89.29(5) 3 .
O3 Nd1 O3 90.71(5) 11 .
O3 Nd1 O3 89.29(5) 2 .
O3 Nd1 O3 89.29(5) 12 10
O3 Nd1 O3 90.71(5) 3 10
O3 Nd1 O3 89.29(5) 11 10
O3 Nd1 O3 90.71(5) 2 10
O3 Nd1 O3 180.0 . 10
O4 Nd2 O4 180.0 2 11_556
O4 Nd2 O4 89.55(5) 2 12_556
O4 Nd2 O4 90.45(5) 11_556 12_556
O4 Nd2 O4 89.55(5) 2 10_556
O4 Nd2 O4 90.45(5) 11_556 10_556
O4 Nd2 O4 90.45(5) 12_556 10_556
O4 Nd2 O4 90.45(5) 2 .
O4 Nd2 O4 89.55(5) 11_556 .
O4 Nd2 O4 89.55(5) 12_556 .
O4 Nd2 O4 180.0 10_556 .
O4 Nd2 O4 90.45(5) 2 3
O4 Nd2 O4 89.55(5) 11_556 3
O4 Nd2 O4 180.0 12_556 3
O4 Nd2 O4 89.55(5) 10_556 3
O4 Nd2 O4 90.45(5) . 3
O4 P O3 114.98(8) . .
O4 P O2 110.25(9) . .
O3 P O2 107.17(9) . .
O4 P C7 108.33(9) . .
O3 P C7 107.69(9) . .
O2 P C7 108.22(10) . .
O4 P H2A 93.2(8) . .
O3 P H2A 121.9(9) . .
O2 P H2A 18.1(8) . .
C7 P H2A 109.6(9) . .
P O2 H2A 113.3(27) . .
P O3 Nd1 147.71(8) . .
P O4 Nd2 145.51(8) . .
O1 N C1 118.8(2) . .
O1 N C5 120.3(2) . .
C1 N C5 120.9(2) . .
C2 C1 N 120.7(3) . .
C2 C1 H1 127.1(16) . .
N C1 H1 112.2(17) . .
C1 C2 C3 120.2(2) . .
C1 C2 H2 116.5(23) . .
C3 C2 H2 123.3(22) . .
C4 C3 C2 118.5(3) . .
C4 C3 H3 119.6(22) . .
C2 C3 H3 121.9(22) . .
C3 C4 C5 121.5(3) . .
C3 C4 H4 124.2(19) . .
C5 C4 H4 114.3(19) . .
N C5 C4 118.2(2) . .
N C5 C6 119.3(2) . .
C4 C5 C6 122.5(2) . .
C5 C6 C7 112.4(2) . .
C5 C6 H6A 105.7(14) . .
C7 C6 H6A 115.7(14) . .
C5 C6 H6B 105.3(13) . .
C7 C6 H6B 110.4(13) . .
H6A C6 H6B 106.7(18) . .
C6 C7 P 114.43(15) . .
C6 C7 H7A 108.2(14) . .
P C7 H7A 107.5(15) . .
C6 C7 H7B 112.5(15) . .
P C7 H7B 107.6(15) . .
H7A C7 H7B 106.1(21) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.3360(13) 12
Nd1 O3 2.3360(13) 3
Nd1 O3 2.3360(13) 11
Nd1 O3 2.3360(13) 2
Nd1 O3 2.3360(13) .
Nd1 O3 2.3360(13) 10
Nd2 O4 2.3395(13) 2
Nd2 O4 2.3395(13) 11_556
Nd2 O4 2.3395(13) 12_556
Nd2 O4 2.3395(13) 10_556
Nd2 O4 2.3395(13) .
Nd2 O4 2.3395(13) 3
P O4 1.5058(13) .
P O3 1.5093(14) .
P O2 1.559(2) .
P C7 1.799(2) .
P H2A 1.91(3) .
O1 N 1.326(2) .
O2 H2A 0.65(3) .
N C1 1.357(3) .
N C5 1.357(3) .
C1 C2 1.351(4) .
C1 H1 0.98(3) .
C2 C3 1.375(5) .
C2 H2 0.85(3) .
C3 C4 1.367(4) .
C3 H3 0.92(3) .
C4 C5 1.378(3) .
C4 H4 0.92(3) .
C5 C6 1.498(3) .
C6 C7 1.530(3) .
C6 H6A 1.03(3) .
C6 H6B 0.99(2) .
C7 H7A 0.95(2) .
C7 H7B 0.94(3) .
