#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012789.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_7012789
loop_
_publ_author_name
'Michael J. Hudson'
'Michael G. B. Drew'
'Mark R. StJ. Foreman'
'Clément Hill'
'Nathalie Huet'
'Charles Madic'
'Tristan G. A. Youngs'
_publ_section_title
;
 The coordination chemistry of 1,2,4-triazinyl bipyridines with
 lanthanide(III) elements -- implications for the partitioning of
 americium(III)
;
_journal_issue                   9
_journal_name_full               'Dalton Trans.'
_journal_page_first              1675
_journal_page_last               1685
_journal_paper_doi               10.1039/b301178j
_journal_year                    2003
_chemical_formula_sum            'C15 H13 Er N8 O12'
_chemical_formula_weight         664.60
_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                95.914(10)
_cell_angle_beta                 101.427(10)
_cell_angle_gamma                95.431(10)
_cell_formula_units_Z            2
_cell_length_a                   7.652(13)
_cell_length_b                   10.803(17)
_cell_length_c                   14.55(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1164(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      293(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    0.0284
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3598
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.679
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0060(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3598
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1250P)²+3.5478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1793
_reflns_number_gt                3111
_reflns_number_total             3598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301178j.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1250P)^2^+3.5478P] 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^)+(0.1250P)^2^+3.5478P] 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        1165(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C15 H13 Er N8 O12       '
_cod_database_code               7012789
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
Er1 Er 0.18113(5) 0.11144(3) 0.24355(3) 0.0400(2) Uani 1 d . . .
N53 N 0.5117(13) 0.2645(8) 0.2643(8) 0.051(2) Uani 1 d . . .
O51 O 0.3632(10) 0.3093(6) 0.2492(6) 0.0556(19) Uani 1 d . . .
O54 O 0.6564(13) 0.3294(9) 0.2748(10) 0.077(3) Uani 1 d . . .
O52 O 0.5065(10) 0.1491(6) 0.2738(6) 0.0522(18) Uani 1 d . . .
N43 N -0.0030(13) 0.5673(9) 0.2008(9) 0.060(3) Uani 1 d . . .
O42 O -0.0421(14) 0.6722(8) 0.1934(8) 0.079(3) Uani 1 d . . .
O41 O -0.005(2) 0.4925(12) 0.1310(10) 0.119(5) Uani 1 d . . .
O44 O 0.0291(18) 0.5296(12) 0.2788(11) 0.098(4) Uani 1 d . . .
N63 N -0.1609(13) -0.0336(8) 0.2072(9) 0.055(2) Uani 1 d . . .
O64 O -0.3066(14) -0.0978(10) 0.1937(10) 0.085(3) Uani 1 d . . .
O61 O -0.0801(11) 0.0164(8) 0.2875(6) 0.060(2) Uani 1 d . . .
O62 O -0.0849(12) -0.0110(8) 0.1404(6) 0.064(2) Uani 1 d . . .
N11 N 0.2130(14) 0.2159(8) 0.4068(7) 0.054(2) Uani 1 d . . .
C12 C 0.205(2) 0.3402(11) 0.4287(12) 0.074(4) Uani 1 d . . .
H12 H 0.1979 0.3898 0.3798 0.089 Uiso 1 calc R . .
C13 C 0.207(2) 0.3973(13) 0.5157(12) 0.082(4) Uani 1 d . . .
H13 H 0.2017 0.4831 0.5256 0.099 Uiso 1 calc R . .
C14 C 0.217(2) 0.3261(13) 0.5903(10) 0.072(4) Uani 1 d . . .
H14 H 0.2135 0.3626 0.6505 0.087 Uiso 1 calc R . .
C15 C 0.2314(17) 0.2014(12) 0.5731(9) 0.059(3) Uani 1 d . . .
H15 H 0.2429 0.1523 0.6224 0.071 Uiso 1 calc R . .
C16 C 0.2290(13) 0.1475(10) 0.4814(8) 0.046(2) Uani 1 d . . .
C22 C 0.2552(14) 0.0146(10) 0.4609(8) 0.046(2) Uani 1 d . . .
N21 N 0.2704(11) -0.0211(7) 0.3725(5) 0.0385(16) Uani 1 d . . .
C26 C 0.2962(12) -0.1419(9) 0.3480(7) 0.0381(19) Uani 1 d . . .
C25 C 0.3028(15) -0.2282(10) 0.4121(8) 0.052(2) Uani 1 d . . .
H25 H 0.3205 -0.3102 0.3935 0.062 Uiso 1 calc R . .
C24 C 0.2838(17) -0.1950(11) 0.5013(9) 0.058(3) Uani 1 d . . .
H24 H 0.2873 -0.2528 0.5446 0.069 Uiso 1 calc R . .
C23 C 0.2584(18) -0.0698(12) 0.5259(10) 0.059(3) Uani 1 d . . .
H23 H 0.2437 -0.0437 0.5866 0.071 Uiso 1 calc R . .
C32 C 0.3204(12) -0.1735(8) 0.2512(7) 0.039(2) Uani 1 d . . .
N31 N 0.2731(11) -0.0927(7) 0.1912(6) 0.0403(17) Uani 1 d . . .
N36 N 0.2903(13) -0.1191(8) 0.1009(7) 0.049(2) Uani 1 d . . .
C35 C 0.3500(16) -0.2260(10) 0.0756(9) 0.051(3) Uani 1 d . . .
C34 C 0.3996(14) -0.3104(9) 0.1434(9) 0.051(3) Uani 1 d . . .
N33 N 0.3814(13) -0.2850(8) 0.2307(7) 0.046(2) Uani 1 d . . .
C350 C 0.375(2) -0.2471(14) -0.0234(9) 0.068(3) Uani 1 d . . .
H35A H 0.3394 -0.1776 -0.0558 0.081 Uiso 1 calc R . .
H35B H 0.3031 -0.3227 -0.0551 0.081 Uiso 1 calc R . .
H35C H 0.4993 -0.2545 -0.0231 0.081 Uiso 1 calc R . .
C300 C 0.477(2) -0.4267(12) 0.1198(11) 0.069(4) Uani 1 d . . .
H30A H 0.5132 -0.4650 0.1761 0.083 Uiso 1 calc R . .
H30B H 0.5795 -0.4072 0.0928 0.083 Uiso 1 calc R . .
H30C H 0.3886 -0.4835 0.0751 0.083 Uiso 1 calc R . .
O100 O -0.0182(10) 0.2611(7) 0.2193(6) 0.0548(18) Uani 1 d . . .
O200 O 0.2155(12) 0.1260(7) 0.0914(6) 0.0585(19) Uani 1 d . . .
O300 O 0.131(2) 0.3181(11) 0.0055(9) 0.099(4) 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'
Er Er -0.2586 4.9576 '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
O200 Er1 O100 86.4(3) . . ?
O200 Er1 O61 125.6(3) . . ?
O100 Er1 O61 77.2(3) . . ?
O200 Er1 O51 74.0(3) . . ?
O100 Er1 O51 73.7(3) . . ?
O61 Er1 O51 143.6(3) . . ?
O200 Er1 O52 81.3(3) . . ?
O100 Er1 O52 126.5(3) . . ?
O61 Er1 O52 147.9(3) . . ?
O51 Er1 O52 52.8(2) . . ?
O200 Er1 O62 74.1(3) . . ?
O100 Er1 O62 77.7(3) . . ?
O61 Er1 O62 52.0(3) . . ?
O51 Er1 O62 137.9(3) . . ?
O52 Er1 O62 144.3(3) . . ?
O200 Er1 N31 75.5(3) . . ?
O100 Er1 N31 148.9(3) . . ?
O61 Er1 N31 93.0(3) . . ?
O51 Er1 N31 123.0(3) . . ?
O52 Er1 N31 75.9(3) . . ?
O62 Er1 N31 73.2(3) . . ?
O200 Er1 N11 148.3(3) . . ?
O100 Er1 N11 78.8(3) . . ?
O61 Er1 N11 78.3(3) . . ?
O51 Er1 N11 75.0(3) . . ?
O52 Er1 N11 85.3(3) . . ?
O62 Er1 N11 128.4(3) . . ?
N31 Er1 N11 128.6(3) . . ?
O200 Er1 N21 138.8(3) . . ?
O100 Er1 N21 134.3(3) . . ?
O61 Er1 N21 70.0(3) . . ?
O51 Er1 N21 117.8(3) . . ?
O52 Er1 N21 78.1(3) . . ?
O62 Er1 N21 104.2(3) . . ?
N31 Er1 N21 65.1(3) . . ?
N11 Er1 N21 64.3(3) . . ?
O200 Er1 N53 75.4(3) . . ?
O100 Er1 N53 100.2(3) . . ?
O61 Er1 N53 158.0(3) . . ?
O51 Er1 N53 26.4(3) . . ?
O52 Er1 N53 26.4(3) . . ?
O62 Er1 N53 149.4(3) . . ?
N31 Er1 N53 99.4(3) . . ?
N11 Er1 N53 79.8(3) . . ?
N21 Er1 N53 98.9(3) . . ?
O200 Er1 N63 100.2(3) . . ?
O100 Er1 N63 76.8(3) . . ?
O61 Er1 N63 25.8(3) . . ?
O51 Er1 N63 150.3(3) . . ?
O52 Er1 N63 156.5(3) . . ?
O62 Er1 N63 26.2(3) . . ?
N31 Er1 N63 81.7(3) . . ?
N11 Er1 N63 103.5(3) . . ?
N21 Er1 N63 86.1(3) . . ?
N53 Er1 N63 174.9(3) . . ?
O54 N53 O52 120.3(10) . . ?
O54 N53 O51 122.6(9) . . ?
O52 N53 O51 117.0(8) . . ?
O54 N53 Er1 178.6(9) . . ?
O52 N53 Er1 58.6(5) . . ?
O51 N53 Er1 58.4(5) . . ?
N53 O51 Er1 95.2(5) . . ?
N53 O52 Er1 94.9(6) . . ?
O42 N43 O41 121.5(14) . . ?
O42 N43 O44 120.6(13) . . ?
O41 N43 O44 117.8(13) . . ?
O64 N63 O61 122.3(12) . . ?
O64 N63 O62 122.1(13) . . ?
O61 N63 O62 115.6(9) . . ?
O64 N63 Er1 178.2(10) . . ?
O61 N63 Er1 56.4(5) . . ?
O62 N63 Er1 59.3(5) . . ?
N63 O61 Er1 97.8(6) . . ?
N63 O62 Er1 94.5(7) . . ?
C12 N11 C16 115.3(11) . . ?
C12 N11 Er1 124.0(9) . . ?
C16 N11 Er1 120.6(7) . . ?
C13 C12 N11 125.1(14) . . ?
C12 C13 C14 119.1(12) . . ?
C15 C14 C13 118.4(11) . . ?
C14 C15 C16 119.8(12) . . ?
N11 C16 C15 122.2(10) . . ?
N11 C16 C22 116.3(9) . . ?
C15 C16 C22 121.4(10) . . ?
N21 C22 C23 121.1(10) . . ?
N21 C22 C16 115.2(9) . . ?
C23 C22 C16 123.6(11) . . ?
C22 N21 C26 118.9(8) . . ?
C22 N21 Er1 121.1(6) . . ?
C26 N21 Er1 118.4(6) . . ?
N21 C26 C25 121.3(9) . . ?
N21 C26 C32 116.2(8) . . ?
C25 C26 C32 122.6(9) . . ?
C24 C25 C26 120.9(10) . . ?
C25 C24 C23 117.3(10) . . ?
C22 C23 C24 120.4(11) . . ?
N31 C32 N33 126.3(9) . . ?
N31 C32 C26 116.5(8) . . ?
N33 C32 C26 117.1(8) . . ?
C32 N31 N36 118.5(8) . . ?
C32 N31 Er1 121.6(6) . . ?
N36 N31 Er1 119.7(6) . . ?
C35 N36 N31 118.7(9) . . ?
N36 C35 C34 120.6(10) . . ?
N36 C35 C350 116.4(11) . . ?
C34 C35 C350 122.9(10) . . ?
N33 C34 C35 120.5(9) . . ?
N33 C34 C300 117.1(11) . . ?
C35 C34 C300 122.4(11) . . ?
C34 N33 C32 115.4(9) . . ?
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
Er1 O200 2.300(8) . ?
Er1 O100 2.331(7) . ?
Er1 O61 2.391(8) . ?
Er1 O51 2.423(8) . ?
Er1 O52 2.428(9) . ?
Er1 O62 2.453(9) . ?
Er1 N31 2.469(8) . ?
Er1 N11 2.478(10) . ?
Er1 N21 2.504(8) . ?
N53 O54 1.226(13) . ?
N53 O52 1.266(11) . ?
N53 O51 1.266(12) . ?
N43 O42 1.209(13) . ?
N43 O41 1.228(16) . ?
N43 O44 1.233(17) . ?
N63 O64 1.225(13) . ?
N63 O61 1.250(14) . ?
N63 O62 1.260(14) . ?
N11 C12 1.357(15) . ?
N11 C16 1.367(15) . ?
C12 C13 1.35(2) . ?
C13 C14 1.39(2) . ?
C14 C15 1.364(18) . ?
C15 C16 1.396(15) . ?
C16 C22 1.478(15) . ?
C22 N21 1.336(14) . ?
C22 C23 1.379(17) . ?
N21 C26 1.360(12) . ?
C26 C25 1.383(14) . ?
C26 C32 1.467(14) . ?
C25 C24 1.350(17) . ?
C24 C23 1.405(18) . ?
C32 N31 1.321(13) . ?
C32 N33 1.359(13) . ?
N31 N36 1.351(12) . ?
N36 C35 1.326(13) . ?
C35 C34 1.432(17) . ?
C35 C350 1.489(16) . ?
C34 N33 1.309(15) . ?
C34 C300 1.476(15) . ?
