#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008932.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_7008932
loop_
_publ_author_name
'Drew, Michael G. B.'
'Iveson, Peter B.'
'Hudson, Michael J.'
'Liljenzin, Jan Olov'
'Spjuth, Lena'
'Cordier, Pierre-Yves'
'Enarsson, Åsa'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Separation of americium(III) from europium(III) with tridentate
 heterocyclic nitrogen ligands and crystallographic studies of
 complexes formed by 2,2'∶6',2″-terpyridine with the
 lanthanides
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              821
_journal_paper_doi               10.1039/a907077j
_journal_year                    2000
_chemical_formula_sum            'C15 H13 N6 Nd O10'
_chemical_formula_weight         581.56
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.763(10)
_cell_angle_beta                 94.442(10)
_cell_angle_gamma                101.419(10)
_cell_formula_units_Z            2
_cell_length_a                   8.327(9)
_cell_length_b                   10.985(12)
_cell_length_c                   11.160(14)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    298(2)
_cell_volume                     994(2)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3414
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.680
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.492
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       0.010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1487P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2179
_reflns_number_gt                2222
_reflns_number_total             3414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           1-Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1487P)^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^)+(0.1487P)^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      P-1
_cod_original_formula_sum        'C15 H13 N6 Nd O10       '
_cod_database_code               7008932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.23450(7) 0.17693(6) 0.23608(6) 0.0604(3) Uani 1 d . . .
N11 N 0.0214(12) 0.3148(9) 0.1769(9) 0.063(2) Uani 1 d . . .
C12 C -0.1340(15) 0.2656(13) 0.1310(13) 0.072(3) Uani 1 d . . .
H12 H -0.1675 0.1793 0.1222 0.087 Uiso 1 calc R . .
C13 C -0.2466(15) 0.3371(15) 0.0963(14) 0.078(4) Uani 1 d . . .
H13 H -0.3533 0.3004 0.0652 0.094 Uiso 1 calc R . .
C14 C -0.1947(17) 0.4630(14) 0.1094(14) 0.081(4) Uani 1 d . . .
H14 H -0.2668 0.5135 0.0859 0.097 Uiso 1 calc R . .
C15 C -0.0373(16) 0.5168(12) 0.1568(13) 0.072(3) Uani 1 d . . .
H15 H -0.0042 0.6030 0.1679 0.086 Uiso 1 calc R . .
C16 C 0.0696(14) 0.4420(11) 0.1873(10) 0.062(3) Uani 1 d . . .
N21 N 0.3293(11) 0.4267(12) 0.2818(8) 0.068(3) Uani 1 d U . .
C22 C 0.2488(16) 0.4937(11) 0.2411(15) 0.078(4) Uani 1 d U . .
C23 C 0.3118(17) 0.6215(11) 0.2254(10) 0.068(3) Uani 1 d U . .
H23 H 0.2485 0.6702 0.1860 0.082 Uiso 1 calc R . .
C24 C 0.4713(16) 0.6686(12) 0.2717(12) 0.072(3) Uani 1 d U . .
H24 H 0.5165 0.7528 0.2694 0.086 Uiso 1 calc R . .
C25 C 0.5647(15) 0.5901(10) 0.3219(11) 0.062(3) Uani 1 d U . .
H25 H 0.6745 0.6189 0.3507 0.075 Uiso 1 calc R . .
C26 C 0.4868(14) 0.4657(11) 0.3273(12) 0.065(3) Uani 1 d U . .
N31 N 0.5052(11) 0.2565(10) 0.3728(10) 0.067(3) Uani 1 d . . .
C32 C 0.5827(15) 0.3770(11) 0.3855(10) 0.063(3) Uani 1 d . . .
C33 C 0.7341(14) 0.4206(13) 0.4479(12) 0.070(3) Uani 1 d . . .
H33 H 0.7814 0.5051 0.4545 0.085 Uiso 1 calc R . .
C34 C 0.8147(16) 0.3366(14) 0.5005(13) 0.078(4) Uani 1 d . . .
H34 H 0.9165 0.3636 0.5445 0.094 Uiso 1 calc R . .
C35 C 0.7399(17) 0.2092(16) 0.4864(16) 0.087(4) Uani 1 d . . .
H35 H 0.7930 0.1489 0.5159 0.104 Uiso 1 calc R . .
C36 C 0.5864(16) 0.1784(13) 0.4274(15) 0.078(4) Uani 1 d . . .
H36 H 0.5327 0.0954 0.4248 0.093 Uiso 1 calc R . .
N43 N 0.4371(17) -0.0054(12) 0.1631(11) 0.088(4) Uani 1 d . . .
O41 O 0.4723(12) 0.1058(10) 0.1444(11) 0.091(3) Uani 1 d . . .
O42 O 0.3062(16) -0.0385(9) 0.2154(12) 0.108(4) Uani 1 d . . .
O44 O 0.521(2) -0.0786(15) 0.1343(15) 0.149(6) Uani 1 d . . .
N53 N 0.1586(14) 0.1578(10) 0.4927(10) 0.074(3) Uani 1 d . . .
O51 O 0.1990(12) 0.0713(8) 0.4399(8) 0.073(2) Uani 1 d . . .
O54 O 0.1246(14) 0.1591(10) 0.6003(8) 0.095(3) Uani 1 d . . .
O52 O 0.1390(11) 0.2509(8) 0.4357(8) 0.072(2) Uani 1 d . . .
O61 O 0.3147(10) 0.2923(7) 0.0497(7) 0.0621(19) Uani 1 d . . .
O62 O 0.1422(10) 0.1146(8) 0.0129(8) 0.068(2) Uani 1 d . . .
N63 N 0.2221(12) 0.2132(8) -0.0268(8) 0.060(2) Uani 1 d . . .
O64 O 0.2030(13) 0.2326(10) -0.1332(8) 0.083(3) Uani 1 d . . .
O100 O -0.0321(10) 0.0246(8) 0.2211(8) 0.072(2) 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'
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
O100 Nd1 O41 117.2(3) . . ?
O100 Nd1 O42 74.0(4) . . ?
O41 Nd1 O42 49.4(3) . . ?
O100 Nd1 O62 71.7(3) . . ?
O41 Nd1 O62 73.3(3) . . ?
O42 Nd1 O62 79.8(4) . . ?
O100 Nd1 O52 83.2(3) . . ?
O41 Nd1 O52 142.9(4) . . ?
O42 Nd1 O52 118.7(3) . . ?
O62 Nd1 O52 143.6(3) . . ?
O100 Nd1 O61 118.4(3) . . ?
O41 Nd1 O61 68.2(3) . . ?
O42 Nd1 O61 109.1(3) . . ?
O62 Nd1 O61 50.2(3) . . ?
O52 Nd1 O61 131.5(3) . . ?
O100 Nd1 N31 142.8(3) . . ?
O41 Nd1 N31 69.4(4) . . ?
O42 Nd1 N31 89.1(4) . . ?
O62 Nd1 N31 138.6(3) . . ?
O52 Nd1 N31 76.1(3) . . ?
O61 Nd1 N31 98.4(3) . . ?
O100 Nd1 N11 77.6(3) . . ?
O41 Nd1 N11 137.1(4) . . ?
O42 Nd1 N11 146.4(4) . . ?
O62 Nd1 N11 74.5(3) . . ?
O52 Nd1 N11 74.7(3) . . ?
O61 Nd1 N11 69.5(3) . . ?
N31 Nd1 N11 124.5(3) . . ?
O100 Nd1 O51 70.0(3) . . ?
O41 Nd1 O51 106.9(3) . . ?
O42 Nd1 O51 70.3(3) . . ?
O62 Nd1 O51 136.4(3) . . ?
O52 Nd1 O51 48.5(3) . . ?
O61 Nd1 O51 171.3(3) . . ?
N31 Nd1 O51 73.1(3) . . ?
N11 Nd1 O51 116.0(3) . . ?
O100 Nd1 N21 135.3(3) . . ?
O41 Nd1 N21 105.8(3) . . ?
O42 Nd1 N21 150.1(4) . . ?
O62 Nd1 N21 111.9(3) . . ?
O52 Nd1 N21 68.7(3) . . ?
O61 Nd1 N21 66.1(3) . . ?
N31 Nd1 N21 63.6(3) . . ?
N11 Nd1 N21 62.1(3) . . ?
O51 Nd1 N21 109.8(3) . . ?
C12 N11 C16 117.6(10) . . ?
C12 N11 Nd1 122.6(8) . . ?
C16 N11 Nd1 119.7(7) . . ?
N11 C12 C13 123.3(13) . . ?
C14 C13 C12 117.3(13) . . ?
C13 C14 C15 121.1(12) . . ?
C16 C15 C14 119.2(13) . . ?
C15 C16 N11 121.4(12) . . ?
C15 C16 C22 123.0(12) . . ?
N11 C16 C22 115.5(10) . . ?
C22 N21 C26 123.2(12) . . ?
C22 N21 Nd1 120.6(8) . . ?
C26 N21 Nd1 114.4(9) . . ?
N21 C22 C23 123.6(13) . . ?
N21 C22 C16 120.5(10) . . ?
C23 C22 C16 115.5(14) . . ?
C24 C23 C22 116.3(13) . . ?
C23 C24 C25 119.7(12) . . ?
C24 C25 C26 117.1(12) . . ?
N21 C26 C25 119.8(12) . . ?
N21 C26 C32 121.2(11) . . ?
C25 C26 C32 119.0(11) . . ?
C36 N31 C32 115.0(11) . . ?
C36 N31 Nd1 121.9(9) . . ?
C32 N31 Nd1 122.8(8) . . ?
N31 C32 C33 124.3(12) . . ?
N31 C32 C26 114.7(11) . . ?
C33 C32 C26 121.0(11) . . ?
C32 C33 C34 118.8(13) . . ?
C33 C34 C35 118.7(13) . . ?
C36 C35 C34 116.9(13) . . ?
N31 C36 C35 126.1(13) . . ?
O44 N43 O41 122.5(14) . . ?
O44 N43 O42 121.8(14) . . ?
O41 N43 O42 115.7(11) . . ?
O44 N43 Nd1 179.3(14) . . ?
O41 N43 Nd1 57.2(6) . . ?
O42 N43 Nd1 58.5(6) . . ?
N43 O41 Nd1 98.6(7) . . ?
N43 O42 Nd1 96.3(7) . . ?
O51 N53 O54 123.8(12) . . ?
O51 N53 O52 119.1(10) . . ?
O52 N53 O54 117.0(12) . . ?
N53 O51 Nd1 95.3(7) . . ?
N53 O52 Nd1 97.0(7) . . ?
N63 O61 Nd1 96.0(6) . . ?
N63 O62 Nd1 96.4(6) . . ?
O64 N63 O61 121.8(10) . . ?
O62 N63 O64 120.9(10) . . ?
O61 N63 O62 117.2(9) . . ?
O62 N63 Nd1 58.4(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 O100 2.488(8) . ?
Nd1 O41 2.530(9) . ?
Nd1 O42 2.553(10) . ?
Nd1 O62 2.556(9) . ?
Nd1 O52 2.560(8) . ?
Nd1 O61 2.570(8) . ?
Nd1 N31 2.586(10) . ?
Nd1 N11 2.625(10) . ?
Nd1 O51 2.632(9) . ?
Nd1 N21 2.703(13) . ?
N11 C12 1.347(16) . ?
N11 C16 1.370(16) . ?
C12 C13 1.386(19) . ?
C13 C14 1.36(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.364(17) . ?
C16 C22 1.546(18) . ?
N21 C22 1.179(18) . ?
N21 C26 1.345(15) . ?
C22 C23 1.425(17) . ?
C23 C24 1.373(18) . ?
C24 C25 1.388(19) . ?
C25 C26 1.398(16) . ?
C26 C32 1.523(17) . ?
N31 C36 1.341(16) . ?
N31 C32 1.346(16) . ?
C32 C33 1.373(18) . ?
C33 C34 1.38(2) . ?
C34 C35 1.41(2) . ?
C35 C36 1.36(2) . ?
N43 O44 1.207(16) . ?
N43 O41 1.234(15) . ?
N43 O42 1.277(16) . ?
N53 O51 1.203(14) . ?
N53 O52 1.255(14) . ?
N53 O54 1.270(14) . ?
O61 N63 1.270(12) . ?
O64 N63 1.279(12) . ?
N63 O62 1.224(13) . ?
