#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012791.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_7012791
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            'C30 H26 N16 O18 Y2'
_chemical_formula_weight         1076.48
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.511(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.886(16)
_cell_length_b                   14.401(18)
_cell_length_c                   13.191(18)
_cell_measurement_temperature    293(2)
_cell_volume                     1961(5)
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0855
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6642
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.0042(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0807
_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)+(0.1486P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                2483
_reflns_number_total             3811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301178j.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1486P)^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^)+(0.1486P)^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      P21/c
_cod_database_code               7012791
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Y1 Y 0.17298(6) 0.05068(4) 0.12457(5) 0.0350(3) Uani 1 d . . .
N11 N 0.1687(6) 0.2227(4) 0.1103(4) 0.0402(14) Uani 1 d . . .
C12 C 0.1057(8) 0.2770(5) 0.1594(6) 0.0462(18) Uani 1 d . . .
H12 H 0.0527 0.2478 0.1929 0.055 Uiso 1 calc R . .
C13 C 0.1123(8) 0.3722(5) 0.1649(7) 0.051(2) Uani 1 d . . .
H13 H 0.0633 0.4064 0.1981 0.061 Uiso 1 calc R . .
C14 C 0.1938(9) 0.4141(6) 0.1196(7) 0.058(2) Uani 1 d . . .
H14 H 0.2034 0.4783 0.1242 0.070 Uiso 1 calc R . .
C15 C 0.2625(8) 0.3638(5) 0.0668(6) 0.0499(19) Uani 1 d . . .
H15 H 0.3181 0.3925 0.0356 0.060 Uiso 1 calc R . .
C16 C 0.2448(6) 0.2671(5) 0.0624(6) 0.0348(15) Uani 1 d . . .
C22 C 0.3054(7) 0.2078(5) -0.0009(5) 0.0386(16) Uani 1 d . . .
N21 N 0.2884(6) 0.1175(4) 0.0032(4) 0.0366(13) Uani 1 d . . .
C23 C 0.3727(8) 0.2453(5) -0.0655(6) 0.0468(18) Uani 1 d . . .
H23 H 0.3840 0.3092 -0.0671 0.056 Uiso 1 calc R . .
C24 C 0.4219(8) 0.1891(6) -0.1263(6) 0.052(2) Uani 1 d . . .
H24 H 0.4678 0.2141 -0.1685 0.062 Uiso 1 calc R . .
C25 C 0.4023(8) 0.0935(5) -0.1243(6) 0.0448(18) Uani 1 d . . .
H25 H 0.4343 0.0532 -0.1649 0.054 Uiso 1 calc R . .
C26 C 0.3325(7) 0.0605(5) -0.0589(6) 0.0371(16) Uani 1 d . . .
C32 C 0.3087(7) -0.0412(5) -0.0522(6) 0.0422(17) Uani 1 d . . .
N31 N 0.2489(6) -0.0660(4) 0.0152(5) 0.0405(14) Uani 1 d . . .
N33 N 0.3452(6) -0.0951(5) -0.1201(5) 0.0459(16) Uani 1 d . . .
C34 C 0.3210(7) -0.1841(6) -0.1145(6) 0.0472(19) Uani 1 d . . .
C35 C 0.2646(7) -0.2174(5) -0.0380(6) 0.0460(18) Uani 1 d . . .
N36 N 0.2271(6) -0.1578(4) 0.0239(5) 0.0432(15) Uani 1 d . . .
O61 O -0.1220(5) 0.0956(4) -0.2037(4) 0.0459(13) Uani 1 d . . .
N63 N -0.0305(6) 0.1272(4) -0.1259(4) 0.0392(14) Uani 1 d . . .
O62 O 0.0045(5) 0.0724(3) -0.0443(4) 0.0410(12) Uani 1 d . . .
O64 O 0.0195(6) 0.2007(4) -0.1284(4) 0.0557(15) Uani 1 d . . .
C300 C 0.3562(11) -0.2491(7) -0.1893(8) 0.075(3) Uani 1 d . . .
H30A H 0.4130 -0.2181 -0.2210 0.090 Uiso 1 calc R . .
H30B H 0.2790 -0.2683 -0.2443 0.090 Uiso 1 calc R . .
H30C H 0.3991 -0.3026 -0.1505 0.090 Uiso 1 calc R . .
C350 C 0.2389(10) -0.3168(5) -0.0223(8) 0.065(3) Uani 1 d . . .
H35A H 0.3193 -0.3483 0.0110 0.078 Uiso 1 calc R . .
H35B H 0.1957 -0.3449 -0.0903 0.078 Uiso 1 calc R . .
H35C H 0.1849 -0.3215 0.0226 0.078 Uiso 1 calc R . .
O51 O 0.1670(6) 0.0839(4) 0.3038(4) 0.0553(14) Uani 1 d . . .
N53 N 0.0443(7) 0.0852(4) 0.2803(5) 0.0465(16) Uani 1 d . . .
O52 O -0.0155(5) 0.0809(4) 0.1800(4) 0.0457(12) Uani 1 d . . .
O54 O -0.0107(7) 0.0896(5) 0.3449(5) 0.0708(19) Uani 1 d . . .
O41 O 0.3797(5) 0.1217(4) 0.2360(4) 0.0514(14) Uani 1 d . . .
N43 N 0.4295(7) 0.0480(4) 0.2788(5) 0.0467(16) Uani 1 d . . .
O42 O 0.3681(5) -0.0257(4) 0.2396(4) 0.0530(14) Uani 1 d . . .
O44 O 0.5286(7) 0.0463(5) 0.3525(6) 0.084(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'
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
O62 Y1 O52 77.7(2) . . ?
O62 Y1 O51 128.6(2) . . ?
O52 Y1 O51 52.10(18) . . ?
O62 Y1 O42 152.48(19) . . ?
O52 Y1 O42 123.0(2) . . ?
O51 Y1 O42 76.8(2) . . ?
O62 Y1 O41 140.59(17) . . ?
O52 Y1 O41 116.2(2) . . ?
O51 Y1 O41 69.1(2) . . ?
O42 Y1 O41 51.1(2) . . ?
O62 Y1 N11 79.04(17) . . ?
O52 Y1 N11 81.18(19) . . ?
O51 Y1 N11 82.6(2) . . ?
O42 Y1 N11 119.17(19) . . ?
O41 Y1 N11 68.03(18) . . ?
O62 Y1 O61 106.94(17) . 3 ?
O52 Y1 O61 72.72(19) . 3 ?
O51 Y1 O61 71.4(2) . 3 ?
O42 Y1 O61 68.0(2) . 3 ?
O41 Y1 O61 112.38(18) . 3 ?
N11 Y1 O61 150.93(19) . 3 ?
O62 Y1 N31 81.3(2) . . ?
O52 Y1 N31 139.03(19) . . ?
O51 Y1 N31 143.4(2) . . ?
O42 Y1 N31 71.2(2) . . ?
O41 Y1 N31 102.3(2) . . ?
N11 Y1 N31 128.6(2) . . ?
O61 Y1 N31 80.4(2) 3 . ?
O62 Y1 N21 75.5(2) . . ?
O52 Y1 N21 139.74(19) . . ?
O51 Y1 N21 135.6(2) . . ?
O42 Y1 N21 93.2(2) . . ?
O41 Y1 N21 71.2(2) . . ?
N11 Y1 N21 64.65(18) . . ?
O61 Y1 N21 144.31(18) 3 . ?
N31 Y1 N21 64.5(2) . . ?
O62 Y1 O62 57.43(19) . 3 ?
O52 Y1 O62 69.72(19) . 3 ?
O51 Y1 O62 106.59(18) . 3 ?
O42 Y1 O62 109.54(18) . 3 ?
O41 Y1 O62 160.48(17) . 3 ?
N11 Y1 O62 131.19(18) . 3 ?
O61 Y1 O62 49.86(16) 3 3 ?
N31 Y1 O62 69.3(2) . 3 ?
N21 Y1 O62 117.38(19) . 3 ?
O62 Y1 N53 103.7(2) . . ?
O52 Y1 N53 26.20(18) . . ?
O51 Y1 N53 26.06(18) . . ?
O42 Y1 N53 99.1(2) . . ?
O41 Y1 N53 93.5(2) . . ?
N11 Y1 N53 83.10(19) . . ?
O61 Y1 N53 67.83(19) 3 . ?
N31 Y1 N53 148.0(2) . . ?
N21 Y1 N53 147.44(19) . . ?
O62 Y1 N53 86.64(19) 3 . ?
O62 Y1 N43 159.0(2) . . ?
O52 Y1 N43 120.8(2) . . ?
O51 Y1 N43 68.7(2) . . ?
O42 Y1 N43 25.98(17) . . ?
O41 Y1 N43 25.36(16) . . ?
N11 Y1 N43 93.29(18) . . ?
O61 Y1 N43 89.32(19) 3 . ?
N31 Y1 N43 88.6(2) . . ?
N21 Y1 N43 83.5(2) . . ?
O62 Y1 N43 135.14(17) 3 . ?
N53 Y1 N43 94.6(2) . . ?
C12 N11 C16 115.8(6) . . ?
C12 N11 Y1 123.2(5) . . ?
C16 N11 Y1 120.5(4) . . ?
N11 C12 C13 125.7(7) . . ?
C14 C13 C12 116.8(7) . . ?
C13 C14 C15 121.6(8) . . ?
C14 C15 C16 116.9(8) . . ?
N11 C16 C15 123.1(7) . . ?
N11 C16 C22 116.0(6) . . ?
C15 C16 C22 120.8(6) . . ?
N21 C22 C23 120.9(7) . . ?
N21 C22 C16 116.8(6) . . ?
C23 C22 C16 122.3(6) . . ?
C22 N21 C26 119.6(6) . . ?
C22 N21 Y1 120.5(5) . . ?
C26 N21 Y1 119.9(4) . . ?
C24 C23 C22 120.7(7) . . ?
C23 C24 C25 118.9(7) . . ?
C24 C25 C26 117.6(7) . . ?
N21 C26 C25 122.2(7) . . ?
N21 C26 C32 117.3(6) . . ?
C25 C26 C32 120.4(7) . . ?
N31 C32 N33 128.0(7) . . ?
N31 C32 C26 116.1(6) . . ?
N33 C32 C26 115.8(7) . . ?
C32 N31 N36 117.5(6) . . ?
C32 N31 Y1 122.2(5) . . ?
N36 N31 Y1 120.3(4) . . ?
C34 N33 C32 114.8(7) . . ?
N33 C34 C35 120.6(7) . . ?
N33 C34 C300 118.3(8) . . ?
C35 C34 C300 121.1(8) . . ?
N36 C35 C34 120.1(7) . . ?
N36 C35 C350 115.2(7) . . ?
C34 C35 C350 124.6(7) . . ?
C35 N36 N31 118.7(6) . . ?
N63 O61 Y1 100.8(4) . 3 ?
O64 N63 O61 122.9(6) . . ?
O64 N63 O62 123.2(6) . . ?
O61 N63 O62 113.9(6) . . ?
N63 O62 Y1 141.8(4) . . ?
N63 O62 Y1 95.3(4) . 3 ?
Y1 O62 Y1 122.57(19) . 3 ?
N53 O51 Y1 96.7(4) . . ?
O54 N53 O51 123.7(7) . . ?
O54 N53 O52 122.5(8) . . ?
O51 N53 O52 113.8(6) . . ?
O54 N53 Y1 173.1(5) . . ?
O51 N53 Y1 57.3(3) . . ?
O52 N53 Y1 57.0(4) . . ?
N53 O52 Y1 96.8(4) . . ?
N43 O41 Y1 95.8(4) . . ?
O44 N43 O41 122.4(7) . . ?
O44 N43 O42 122.1(7) . . ?
O41 N43 O42 115.5(6) . . ?
O44 N43 Y1 171.7(7) . . ?
O41 N43 Y1 58.9(4) . . ?
O42 N43 Y1 57.2(4) . . ?
N43 O42 Y1 96.8(4) . . ?
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 O62 2.414(5) . ?
Y1 O52 2.427(6) . ?
Y1 O51 2.434(6) . ?
Y1 O42 2.445(6) . ?
Y1 O41 2.484(6) . ?
Y1 N11 2.484(7) . ?
Y1 O61 2.491(6) 3 ?
Y1 N31 2.519(6) . ?
Y1 N21 2.520(6) . ?
Y1 O62 2.588(5) 3 ?
Y1 N53 2.874(7) . ?
Y1 N43 2.887(7) . ?
N11 C12 1.336(9) . ?
N11 C16 1.351(9) . ?
C12 C13 1.373(11) . ?
C13 C14 1.358(12) . ?
C14 C15 1.379(12) . ?
C15 C16 1.405(10) . ?
C16 C22 1.487(10) . ?
C22 N21 1.317(9) . ?
C22 C23 1.397(10) . ?
N21 C26 1.351(9) . ?
C23 C24 1.363(11) . ?
C24 C25 1.394(11) . ?
C25 C26 1.401(10) . ?
C26 C32 1.496(10) . ?
C32 N31 1.307(10) . ?
C32 N33 1.337(9) . ?
N31 N36 1.355(8) . ?
N33 C34 1.315(11) . ?
C34 C35 1.420(11) . ?
C34 C300 1.495(11) . ?
C35 N36 1.335(9) . ?
C35 C350 1.486(11) . ?
O61 N63 1.266(8) . ?
O61 Y1 2.491(6) 3 ?
N63 O64 1.196(8) . ?
N63 O62 1.291(7) . ?
O62 Y1 2.588(5) 3 ?
O51 N53 1.271(9) . ?
N53 O54 1.188(8) . ?
N53 O52 1.278(8) . ?
O41 N43 1.243(8) . ?
N43 O44 1.202(8) . ?
N43 O42 1.273(8) . ?
