#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:30:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179793 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/89/7008942.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_7008942
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 H11 N6 O9 Yb'
_chemical_formula_weight         592.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 111.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.090(9)
_cell_length_b                   16.693(17)
_cell_length_c                   13.636(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1930(3)
_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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5514
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    4.909
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.447
_refine_diff_density_min         -3.278
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.0026(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1507P)²+1.3917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                2726
_reflns_number_total             3449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907077j.txt
_cod_data_source_block           5-Yb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1507P)^2^+1.3917P] 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^)+(0.1507P)^2^+1.3917P] 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      P21/n
_cod_database_code               7008942
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb Yb 0.46701(4) 0.84449(2) 0.20474(3) 0.0355(3) Uani 1 d . . .
N43 N 0.3735(12) 0.6956(5) 0.1063(7) 0.054(2) Uani 1 d . . .
O42 O 0.5097(10) 0.7241(5) 0.1276(7) 0.062(2) Uani 1 d . . .
O41 O 0.2780(9) 0.7404(4) 0.1362(7) 0.062(2) Uani 1 d . . .
O44 O 0.3296(14) 0.6315(5) 0.0657(9) 0.084(3) Uani 1 d . . .
N53 N 0.4488(11) 0.7748(6) 0.3889(8) 0.057(2) Uani 1 d . . .
O52 O 0.4033(13) 0.8439(5) 0.3596(9) 0.071(3) Uani 1 d . . .
O51 O 0.5225(9) 0.7380(5) 0.3375(7) 0.060(2) Uani 1 d . . .
O54 O 0.4152(12) 0.7412(6) 0.4589(8) 0.077(3) Uani 1 d . . .
N63 N 0.4881(13) 0.8904(6) 0.0106(8) 0.061(2) Uani 1 d . . .
O61 O 0.6064(10) 0.8869(7) 0.0965(8) 0.074(3) Uani 1 d . . .
O62 O 0.3609(9) 0.8748(6) 0.0199(8) 0.073(3) Uani 1 d . . .
O64 O 0.5016(15) 0.9087(8) -0.0727(9) 0.103(4) Uani 1 d . . .
N11 N 0.2385(9) 0.9290(5) 0.1727(8) 0.048(2) Uani 1 d . . .
C16 C 0.2586(10) 1.0076(5) 0.2055(8) 0.040(2) Uani 1 d . . .
C12 C 0.0917(11) 0.9022(7) 0.1241(10) 0.059(3) Uani 1 d . . .
H12 H 0.0762 0.8489 0.1026 0.071 Uiso 1 calc R . .
C13 C -0.0394(11) 0.9521(8) 0.1048(10) 0.063(3) Uani 1 d . . .
H13 H -0.1403 0.9322 0.0697 0.075 Uiso 1 calc R . .
N21 N 0.5368(8) 0.9776(5) 0.2705(6) 0.0364(16) Uani 1 d . . .
C22 C 0.4234(12) 1.0338(6) 0.2607(8) 0.045(2) Uani 1 d . . .
C26 C 0.6893(12) 0.9979(6) 0.3171(8) 0.044(2) Uani 1 d . . .
C32 C 0.8434(12) 0.7960(8) 0.3263(10) 0.058(3) Uani 1 d . . .
H32 H 0.8005 0.7450 0.3097 0.069 Uiso 1 calc R . .
C33 C 1.0059(13) 0.8024(8) 0.3656(10) 0.063(3) Uani 1 d . . .
H33 H 1.0706 0.7575 0.3786 0.076 Uiso 1 calc R . .
N31 N 0.7442(9) 0.8568(5) 0.3104(8) 0.0430(19) Uani 1 d . . .
C36 C 0.8056(11) 0.9316(7) 0.3316(9) 0.046(2) Uani 1 d . . .
C15 C 0.1308(14) 1.0587(7) 0.1891(9) 0.055(3) Uani 1 d . . .
H15 H 0.1470 1.1113 0.2128 0.066 Uiso 1 calc R . .
C14 C -0.0196(13) 1.0305(8) 0.1373(11) 0.065(3) Uani 1 d . . .
H14 H -0.1063 1.0639 0.1247 0.077 Uiso 1 calc R . .
C34 C 1.0676(13) 0.8791(9) 0.3848(9) 0.063(3) Uani 1 d . . .
H34 H 1.1761 0.8869 0.4077 0.075 Uiso 1 calc R . .
C35 C 0.9686(12) 0.9434(7) 0.3698(10) 0.056(3) Uani 1 d . . .
H36 H 1.0097 0.9948 0.3852 0.067 Uiso 1 calc R . .
C25 C 0.7358(14) 1.0751(7) 0.3545(11) 0.062(3) Uani 1 d . . .
H25 H 0.8423 1.0880 0.3842 0.074 Uiso 1 calc R . .
C24 C 0.6244(16) 1.1312(8) 0.3470(11) 0.066(3) Uani 1 d . . .
H24 H 0.6537 1.1830 0.3716 0.080 Uiso 1 calc R . .
C23 C 0.4604(16) 1.1099(7) 0.3007(10) 0.063(3) Uani 1 d . . .
H23 H 0.3818 1.1465 0.2979 0.075 Uiso 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'
Yb Yb -0.3850 5.5486 '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
O42 Yb O61 76.5(3) . . ?
O42 Yb O52 121.5(3) . . ?
O61 Yb O52 155.1(4) . . ?
O42 Yb O41 54.4(3) . . ?
O61 Yb O41 116.4(3) . . ?
O52 Yb O41 88.5(4) . . ?
O42 Yb N21 153.1(3) . . ?
O61 Yb N21 80.1(3) . . ?
O52 Yb N21 77.8(3) . . ?
O41 Yb N21 151.5(2) . . ?
O42 Yb O62 77.3(4) . . ?
O61 Yb O62 52.3(3) . . ?
O52 Yb O62 142.7(3) . . ?
O41 Yb O62 77.4(3) . . ?
N21 Yb O62 98.6(3) . . ?
O42 Yb N11 133.1(3) . . ?
O61 Yb N11 109.3(3) . . ?
O52 Yb N11 72.3(3) . . ?
O41 Yb N11 84.4(3) . . ?
N21 Yb N11 67.7(3) . . ?
O62 Yb N11 72.2(3) . . ?
O42 Yb N31 92.0(3) . . ?
O61 Yb N31 70.7(3) . . ?
O52 Yb N31 90.3(4) . . ?
O41 Yb N31 138.1(3) . . ?
N21 Yb N31 67.6(3) . . ?
O62 Yb N31 123.0(3) . . ?
N11 Yb N31 134.5(3) . . ?
O42 Yb O51 72.0(3) . . ?
O61 Yb O51 131.3(3) . . ?
O52 Yb O51 52.7(3) . . ?
O41 Yb O51 71.9(3) . . ?
N21 Yb O51 116.0(3) . . ?
O62 Yb O51 145.4(3) . . ?
N11 Yb O51 119.4(3) . . ?
N31 Yb O51 74.3(3) . . ?
O44 N43 O42 125.2(10) . . ?
O44 N43 O41 120.1(10) . . ?
O42 N43 O41 114.7(8) . . ?
N43 O42 Yb 96.8(6) . . ?
N43 O41 Yb 94.2(6) . . ?
O54 N53 O52 121.6(10) . . ?
O54 N53 O51 121.7(10) . . ?
O52 N53 O51 116.6(10) . . ?
N53 O52 Yb 97.5(7) . . ?
N53 O51 Yb 92.7(6) . . ?
O64 N63 O62 123.9(12) . . ?
O64 N63 O61 122.1(11) . . ?
O62 N63 O61 114.0(9) . . ?
N63 O61 Yb 97.0(6) . . ?
N63 O62 Yb 96.6(7) . . ?
C12 N11 C16 118.2(8) . . ?
C12 N11 Yb 122.3(7) . . ?
C16 N11 Yb 119.5(6) . . ?
N11 C16 C15 121.7(9) . . ?
N11 C16 C22 116.0(8) . . ?
C15 C16 C22 122.2(9) . . ?
N11 C12 C13 121.6(12) . . ?
C14 C13 C12 120.3(11) . . ?
C26 N21 C22 119.2(8) . . ?
C26 N21 Yb 120.0(6) . . ?
C22 N21 Yb 120.9(6) . . ?
N21 C22 C23 121.9(10) . . ?
N21 C22 C16 115.9(8) . . ?
C23 C22 C16 122.2(10) . . ?
N21 C26 C25 122.1(10) . . ?
N21 C26 C36 115.9(8) . . ?
C25 C26 C36 121.9(10) . . ?
N31 C32 C33 125.1(12) . . ?
C32 C33 C34 116.6(11) . . ?
C32 N31 C36 117.9(9) . . ?
C32 N31 Yb 122.3(7) . . ?
C36 N31 Yb 117.8(6) . . ?
N31 C36 C35 120.6(10) . . ?
N31 C36 C26 115.8(8) . . ?
C35 C36 C26 123.4(10) . . ?
C14 C15 C16 119.3(11) . . ?
C13 C14 C15 118.8(9) . . ?
C35 C34 C33 119.8(10) . . ?
C34 C35 C36 119.9(11) . . ?
C24 C25 C26 119.4(11) . . ?
C25 C24 C23 119.3(12) . . ?
C22 C23 C24 118.0(12) . . ?
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
Yb O42 2.364(8) . ?
Yb O61 2.373(8) . ?
Yb O52 2.382(10) . ?
Yb O41 2.385(7) . ?
Yb N21 2.395(8) . ?
Yb O62 2.406(10) . ?
Yb N11 2.417(7) . ?
Yb N31 2.419(8) . ?
Yb O51 2.456(9) . ?
N43 O44 1.205(13) . ?
N43 O42 1.259(12) . ?
N43 O41 1.317(12) . ?
N53 O54 1.237(12) . ?
N53 O52 1.241(12) . ?
N53 O51 1.286(13) . ?
N63 O64 1.225(14) . ?
N63 O62 1.235(12) . ?
N63 O61 1.275(13) . ?
N11 C12 1.335(13) . ?
N11 C16 1.377(13) . ?
C16 C15 1.393(13) . ?
C16 C22 1.480(14) . ?
C12 C13 1.400(14) . ?
C13 C14 1.372(19) . ?
N21 C26 1.344(12) . ?
N21 C22 1.364(12) . ?
C22 C23 1.376(15) . ?
C26 C25 1.394(15) . ?
C26 C36 1.493(14) . ?
C32 N31 1.323(14) . ?
C32 C33 1.383(16) . ?
C33 C34 1.38(2) . ?
N31 C36 1.356(13) . ?
C36 C35 1.396(14) . ?
C15 C14 1.377(18) . ?
C34 C35 1.368(18) . ?
C25 C24 1.357(19) . ?
C24 C23 1.438(19) . ?
