#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012790.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_7012790
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 H15 N8 O11 Y'
_chemical_formula_weight         572.26
_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                104.701(10)
_cell_angle_beta                 98.626(10)
_cell_angle_gamma                107.551(10)
_cell_formula_units_Z            2
_cell_length_a                   9.212(11)
_cell_length_b                   10.887(14)
_cell_length_c                   12.361(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1108(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      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    0.0515
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3745
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.834
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3745
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1118
_refine_ls_R_factor_gt           0.0766
_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)+(0.1528P)²+2.1748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                2830
_reflns_number_total             3745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301178j.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1528P)^2^+2.1748P] 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^)+(0.1528P)^2^+2.1748P] 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_database_code               7012790
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
Y1 Y 0.13085(8) 0.31946(7) 0.22138(5) 0.0372(3) Uani 1 d . . .
N11 N 0.3106(7) 0.1985(6) 0.1611(5) 0.0411(13) Uani 1 d . . .
C12 C 0.2766(10) 0.0682(8) 0.1499(7) 0.0509(19) Uani 1 d . . .
H12 H 0.1755 0.0185 0.1511 0.061 Uiso 1 calc R . .
C13 C 0.3807(11) 0.0018(9) 0.1365(7) 0.056(2) Uani 1 d . . .
H13 H 0.3531 -0.0896 0.1308 0.068 Uiso 1 calc R . .
C14 C 0.5280(11) 0.0768(9) 0.1318(7) 0.055(2) Uani 1 d . . .
H14 H 0.6035 0.0365 0.1257 0.067 Uiso 1 calc R . .
C15 C 0.5651(10) 0.2087(9) 0.1360(6) 0.0521(19) Uani 1 d . . .
H15 H 0.6629 0.2576 0.1285 0.063 Uiso 1 calc R . .
C16 C 0.4527(8) 0.2688(8) 0.1517(5) 0.0420(16) Uani 1 d . . .
C22 C 0.4898(9) 0.4127(8) 0.1641(6) 0.0412(16) Uani 1 d . . .
N21 N 0.3862(7) 0.4682(6) 0.2048(5) 0.0407(14) Uani 1 d . . .
C23 C 0.6208(10) 0.4929(10) 0.1387(7) 0.059(2) Uani 1 d . . .
H23 H 0.6897 0.4543 0.1091 0.070 Uiso 1 calc R . .
C24 C 0.6488(11) 0.6271(10) 0.1569(8) 0.061(2) Uani 1 d . . .
H24 H 0.7345 0.6793 0.1370 0.073 Uiso 1 calc R . .
C25 C 0.5524(10) 0.6850(9) 0.2038(7) 0.055(2) Uani 1 d . . .
H25 H 0.5729 0.7777 0.2202 0.066 Uiso 1 calc R . .
C26 C 0.4217(9) 0.6013(8) 0.2268(6) 0.0418(16) Uani 1 d . . .
C32 C 0.3116(9) 0.6580(7) 0.2790(6) 0.0408(16) Uani 1 d . . .
N33 N 0.3493(8) 0.7936(7) 0.3179(6) 0.0489(16) Uani 1 d . . .
C34 C 0.2502(10) 0.8389(8) 0.3659(6) 0.0494(19) Uani 1 d . . .
C35 C 0.1053(10) 0.7464(8) 0.3691(6) 0.0451(17) Uani 1 d . . .
N36 N 0.0757(8) 0.6145(7) 0.3301(5) 0.0477(15) Uani 1 d . . .
N31 N 0.1826(7) 0.5686(6) 0.2855(5) 0.0406(13) Uani 1 d . . .
C300 C 0.2931(15) 0.9865(9) 0.4227(9) 0.076(3) Uani 1 d . . .
H30A H 0.3899 1.0349 0.4078 0.091 Uiso 1 calc R . .
H30B H 0.3057 1.0047 0.5044 0.091 Uiso 1 calc R . .
H30C H 0.2115 1.0155 0.3927 0.091 Uiso 1 calc R . .
C350 C -0.0178(14) 0.7891(11) 0.4164(8) 0.073(3) Uani 1 d . . .
H35A H -0.1026 0.7102 0.4137 0.087 Uiso 1 calc R . .
H35B H -0.0567 0.8374 0.3711 0.087 Uiso 1 calc R . .
H35C H 0.0265 0.8471 0.4949 0.087 Uiso 1 calc R . .
O54 O -0.1726(10) -0.0512(8) 0.1998(8) 0.093(3) Uani 1 d . . .
O52 O -0.0841(8) 0.1047(6) 0.1220(5) 0.0658(17) Uani 1 d . . .
N53 N -0.0758(9) 0.0542(7) 0.2023(7) 0.0596(19) Uani 1 d . . .
N63 N -0.0213(9) 0.3263(8) 0.0048(6) 0.060(2) Uani 1 d . . .
O64 O -0.0908(10) 0.3181(10) -0.0896(6) 0.101(3) Uani 1 d . . .
O62 O -0.0683(8) 0.3604(7) 0.0951(6) 0.0634(16) Uani 1 d . . .
O200 O -0.0360(7) 0.3602(6) 0.3349(5) 0.0588(15) Uani 1 d . . .
O61 O 0.1031(7) 0.3010(8) 0.0206(5) 0.0670(17) Uani 1 d . . .
O51 O 0.0405(7) 0.1232(6) 0.2894(5) 0.0548(14) Uani 1 d . . .
N43 N 0.3516(8) 0.6889(7) 0.5767(5) 0.0476(16) Uani 1 d . . .
O41 O 0.2925(8) 0.5750(6) 0.5875(5) 0.0629(16) Uani 1 d . . .
O42 O 0.4707(8) 0.7143(7) 0.5425(6) 0.0691(17) Uani 1 d . . .
O44 O 0.2846(7) 0.7734(6) 0.5995(5) 0.0554(14) Uani 1 d . . .
O100 O 0.2973(7) 0.3770(6) 0.4016(4) 0.0486(13) Uani 1 d D . .
H1 H 0.387(5) 0.360(8) 0.413(6) 0.04(2) Uiso 1 d D . .
H2 H 0.297(11) 0.449(6) 0.459(5) 0.06(3) Uiso 1 d 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'
Y Y -2.7962 3.5667 '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 Y1 O100 80.8(2) . . ?
O200 Y1 O61 128.0(2) . . ?
O100 Y1 O61 148.0(2) . . ?
O200 Y1 O52 84.1(3) . . ?
O100 Y1 O52 126.0(2) . . ?
O61 Y1 O52 76.1(2) . . ?
O200 Y1 O62 76.4(3) . . ?
O100 Y1 O62 149.6(2) . . ?
O61 Y1 O62 51.9(2) . . ?
O52 Y1 O62 71.5(2) . . ?
O200 Y1 O51 72.8(2) . . ?
O100 Y1 O51 74.1(2) . . ?
O61 Y1 O51 123.3(2) . . ?
O52 Y1 O51 51.9(2) . . ?
O62 Y1 O51 116.9(2) . . ?
O200 Y1 N31 71.7(2) . . ?
O100 Y1 N31 81.6(2) . . ?
O61 Y1 N31 94.2(2) . . ?
O52 Y1 N31 140.2(2) . . ?
O62 Y1 N31 72.4(2) . . ?
O51 Y1 N31 139.4(2) . . ?
O200 Y1 N11 150.3(2) . . ?
O100 Y1 N11 81.7(2) . . ?
O61 Y1 N11 76.4(2) . . ?
O52 Y1 N11 86.9(2) . . ?
O62 Y1 N11 127.0(2) . . ?
O51 Y1 N11 79.4(2) . . ?
N31 Y1 N11 128.8(2) . . ?
O200 Y1 N21 132.2(2) . . ?
O100 Y1 N21 76.5(2) . . ?
O61 Y1 N21 73.3(2) . . ?
O52 Y1 N21 142.5(2) . . ?
O62 Y1 N21 104.6(2) . . ?
O51 Y1 N21 136.7(2) . . ?
N31 Y1 N21 63.8(2) . . ?
N11 Y1 N21 65.3(2) . . ?
O200 Y1 N63 102.3(3) . . ?
O100 Y1 N63 163.5(2) . . ?
O61 Y1 N63 25.8(2) . . ?
O52 Y1 N63 70.5(2) . . ?
O62 Y1 N63 26.2(2) . . ?
O51 Y1 N63 122.4(2) . . ?
N31 Y1 N63 84.1(2) . . ?
N11 Y1 N63 101.3(2) . . ?
N21 Y1 N63 89.9(2) . . ?
O200 Y1 N53 75.6(2) . . ?
O100 Y1 N53 100.4(2) . . ?
O61 Y1 N53 100.3(2) . . ?
O52 Y1 N53 25.7(2) . . ?
O62 Y1 N53 93.2(2) . . ?
O51 Y1 N53 26.3(2) . . ?
N31 Y1 N53 146.5(2) . . ?
N11 Y1 N53 84.1(2) . . ?
N21 Y1 N53 149.4(2) . . ?
N63 Y1 N53 96.1(2) . . ?
C12 N11 C16 118.2(7) . . ?
C12 N11 Y1 121.5(5) . . ?
C16 N11 Y1 119.9(5) . . ?
N11 C12 C13 124.2(8) . . ?
C12 C13 C14 116.7(8) . . ?
C15 C14 C13 121.1(8) . . ?
C14 C15 C16 118.3(8) . . ?
N11 C16 C15 121.3(8) . . ?
N11 C16 C22 118.1(7) . . ?
C15 C16 C22 120.5(7) . . ?
N21 C22 C23 120.0(7) . . ?
N21 C22 C16 115.5(6) . . ?
C23 C22 C16 124.5(8) . . ?
C26 N21 C22 117.7(6) . . ?
C26 N21 Y1 121.8(5) . . ?
C22 N21 Y1 120.2(5) . . ?
C24 C23 C22 120.4(9) . . ?
C25 C24 C23 120.1(8) . . ?
C24 C25 C26 117.8(8) . . ?
N21 C26 C25 123.7(8) . . ?
N21 C26 C32 115.6(7) . . ?
C25 C26 C32 120.7(7) . . ?
N31 C32 N33 124.7(7) . . ?
N31 C32 C26 115.9(6) . . ?
N33 C32 C26 119.4(7) . . ?
C34 N33 C32 117.1(7) . . ?
N33 C34 C35 120.3(7) . . ?
N33 C34 C300 119.8(9) . . ?
C35 C34 C300 119.9(9) . . ?
N36 C35 C34 119.5(7) . . ?
N36 C35 C350 116.6(8) . . ?
C34 C35 C350 123.8(8) . . ?
C35 N36 N31 119.7(7) . . ?
C32 N31 N36 118.5(7) . . ?
C32 N31 Y1 122.3(5) . . ?
N36 N31 Y1 119.2(5) . . ?
N53 O52 Y1 96.9(5) . . ?
O54 N53 O52 123.0(9) . . ?
O54 N53 O51 121.6(8) . . ?
O52 N53 O51 115.4(7) . . ?
O54 N53 Y1 173.2(7) . . ?
O52 N53 Y1 57.4(4) . . ?
O51 N53 Y1 58.4(4) . . ?
O64 N63 O61 122.5(9) . . ?
O64 N63 O62 122.8(9) . . ?
O61 N63 O62 114.7(6) . . ?
O64 N63 Y1 174.8(7) . . ?
O61 N63 Y1 56.5(4) . . ?
O62 N63 Y1 58.4(4) . . ?
N63 O62 Y1 95.4(5) . . ?
N63 O61 Y1 97.7(5) . . ?
N53 O51 Y1 95.3(4) . . ?
O42 N43 O44 121.8(7) . . ?
O42 N43 O41 119.3(7) . . ?
O44 N43 O41 118.9(7) . . ?
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
Y1 O200 2.296(6) . ?
Y1 O100 2.323(6) . ?
Y1 O61 2.406(6) . ?
Y1 O52 2.433(6) . ?
Y1 O62 2.447(6) . ?
Y1 O51 2.453(6) . ?
Y1 N31 2.495(7) . ?
Y1 N11 2.493(7) . ?
Y1 N21 2.493(7) . ?
Y1 N63 2.859(7) . ?
Y1 N53 2.868(8) . ?
N11 C12 1.322(10) . ?
N11 C16 1.342(9) . ?
C12 C13 1.370(12) . ?
C13 C14 1.375(13) . ?
C14 C15 1.358(12) . ?
C15 C16 1.394(11) . ?
C16 C22 1.461(11) . ?
C22 N21 1.366(10) . ?
C22 C23 1.391(11) . ?
N21 C26 1.330(10) . ?
C23 C24 1.356(14) . ?
C24 C25 1.353(14) . ?
C25 C26 1.390(11) . ?
C26 C32 1.482(11) . ?
C32 N31 1.318(10) . ?
C32 N33 1.346(10) . ?
N33 C34 1.309(11) . ?
C34 C35 1.422(12) . ?
C34 C300 1.481(12) . ?
C35 N36 1.320(10) . ?
C35 C350 1.491(13) . ?
N36 N31 1.358(9) . ?
O54 N53 1.212(10) . ?
O52 N53 1.254(9) . ?
N53 O51 1.276(9) . ?
N63 O64 1.212(9) . ?
N63 O61 1.255(10) . ?
N63 O62 1.266(10) . ?
N43 O42 1.214(9) . ?
N43 O44 1.253(9) . ?
N43 O41 1.246(9) . ?
