#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:12:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179831 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012784.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_7012784
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 H30 La2 N16 O20'
_chemical_formula_weight         1212.52
_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                92.127(10)
_cell_angle_beta                 101.892(10)
_cell_angle_gamma                100.306(10)
_cell_formula_units_Z            1
_cell_length_a                   8.126(14)
_cell_length_b                   9.638(17)
_cell_length_c                   14.08(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1059(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    0.0220
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3527
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0297
_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)+(0.0340P)²+4.4529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                3244
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301178j.txt
_cod_data_source_block           1_b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+4.4529P] 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^)+(0.0340P)^2^+4.4529P] 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               7012784
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
La1 La 0.58217(3) 0.95285(3) 0.659201(16) 0.02317(10) Uani 1 d . . .
N63 N 0.5777(6) 1.2688(4) 0.5162(3) 0.0346(9) Uani 1 d . . .
O64 O 0.6332(7) 1.3563(4) 0.5837(3) 0.0659(14) Uani 1 d . . .
O62 O 0.5443(4) 1.1356(3) 0.5291(2) 0.0299(7) Uani 1 d . . .
O61 O 0.5460(5) 1.2996(4) 0.4298(2) 0.0403(8) Uani 1 d . . .
O51 O 0.7952(5) 1.1893(4) 0.7191(3) 0.0448(9) Uani 1 d . . .
O52 O 0.9319(6) 1.0246(5) 0.7629(3) 0.0536(10) Uani 1 d . . .
N53 N 0.9230(5) 1.1525(5) 0.7706(3) 0.0331(9) Uani 1 d . . .
O54 O 1.0268(6) 1.2390(5) 0.8285(3) 0.0624(12) Uani 1 d . . .
O41 O 0.3373(4) 0.8193(4) 0.7346(2) 0.0384(8) Uani 1 d . . .
O42 O 0.2385(5) 0.9043(4) 0.6000(3) 0.0435(9) Uani 1 d . . .
N43 N 0.2098(5) 0.8308(5) 0.6694(3) 0.0351(9) Uani 1 d . . .
O44 O 0.0654(5) 0.7752(6) 0.6744(4) 0.0657(13) Uani 1 d . . .
N31 N 0.4378(5) 1.1489(4) 0.7318(3) 0.0332(9) Uani 1 d . . .
N36 N 0.3326(6) 1.2144(5) 0.6697(3) 0.0402(10) Uani 1 d . . .
C35 C 0.2912(7) 1.3316(6) 0.7038(4) 0.0409(12) Uani 1 d . . .
C34 C 0.3549(7) 1.3844(6) 0.8016(4) 0.0416(13) Uani 1 d . . .
N33 N 0.4539(6) 1.3169(5) 0.8621(3) 0.0392(10) Uani 1 d . . .
C32 C 0.4908(6) 1.1989(5) 0.8233(3) 0.0317(10) Uani 1 d . . .
C26 C 0.6005(6) 1.1195(5) 0.8908(3) 0.0320(10) Uani 1 d . . .
C25 C 0.6595(7) 1.1679(6) 0.9880(4) 0.0425(13) Uani 1 d . . .
H25 H 0.6342 1.2511 1.0118 0.051 Uiso 1 calc R . .
C24 C 0.7567(7) 1.0894(6) 1.0485(4) 0.0431(13) Uani 1 d . . .
H24 H 0.8016 1.1209 1.1134 0.052 Uiso 1 calc R . .
C23 C 0.7863(6) 0.9649(6) 1.0120(3) 0.0359(11) Uani 1 d . . .
H23 H 0.8484 0.9093 1.0522 0.043 Uiso 1 calc R . .
C22 C 0.7222(6) 0.9226(5) 0.9137(3) 0.0275(9) Uani 1 d . . .
N21 N 0.6338(5) 0.9994(4) 0.8532(3) 0.0269(8) Uani 1 d . . .
N11 N 0.7033(5) 0.7615(4) 0.7731(3) 0.0286(8) Uani 1 d . . .
C12 C 0.7261(6) 0.6387(5) 0.7343(3) 0.0320(10) Uani 1 d . . .
H12 H 0.6957 0.6218 0.6670 0.038 Uiso 1 calc R . .
C16 C 0.7487(6) 0.7867(5) 0.8708(3) 0.0280(9) Uani 1 d . . .
C13 C 0.7914(7) 0.5363(6) 0.7874(4) 0.0399(12) Uani 1 d . . .
H13 H 0.8064 0.4535 0.7570 0.048 Uiso 1 calc R . .
C14 C 0.8333(8) 0.5610(6) 0.8867(4) 0.0468(14) Uani 1 d . . .
H14 H 0.8743 0.4930 0.9252 0.056 Uiso 1 calc R . .
C15 C 0.8150(8) 0.6857(6) 0.9292(4) 0.0448(13) Uani 1 d . . .
H15 H 0.8462 0.7036 0.9965 0.054 Uiso 1 calc R . .
C350 C 0.1739(9) 1.3994(8) 0.6323(5) 0.0648(19) Uani 1 d . . .
H35A H 0.1501 1.3483 0.5697 0.078 Uiso 1 calc R . .
H35B H 0.2273 1.4955 0.6277 0.078 Uiso 1 calc R . .
H35C H 0.0688 1.3982 0.6536 0.078 Uiso 1 calc R . .
C300 C 0.3159(9) 1.5162(6) 0.8426(5) 0.0578(17) Uani 1 d . . .
H30A H 0.3656 1.5297 0.9110 0.069 Uiso 1 calc R . .
H30B H 0.1940 1.5085 0.8324 0.069 Uiso 1 calc R . .
H30C H 0.3628 1.5953 0.8106 0.069 Uiso 1 calc R . .
O100 O 0.8013(5) 0.8955(5) 0.5636(3) 0.0524(11) 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'
La La -0.2871 2.4523 '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 La1 O51 86.25(17) . . ?
O100 La1 O62 81.43(14) . . ?
O51 La1 O62 69.88(15) . . ?
O100 La1 O41 138.83(16) . . ?
O51 La1 O41 130.01(14) . . ?
O62 La1 O41 124.98(13) . . ?
O100 La1 O61 73.86(16) . 2_676 ?
O51 La1 O61 160.08(13) . 2_676 ?
O62 La1 O61 107.30(16) . 2_676 ?
O41 La1 O61 68.45(14) . 2_676 ?
O100 La1 N31 148.06(15) . . ?
O51 La1 N31 66.88(18) . . ?
O62 La1 N31 73.48(15) . . ?
O41 La1 N31 72.97(17) . . ?
O61 La1 N31 132.25(16) 2_676 . ?
O100 La1 N11 82.28(15) . . ?
O51 La1 N11 104.97(16) . . ?
O62 La1 N11 163.21(11) . . ?
O41 La1 N11 70.93(15) . . ?
O61 La1 N11 71.83(16) 2_676 . ?
N31 La1 N11 120.07(15) . . ?
O100 La1 O62 64.43(15) . 2_676 ?
O51 La1 O62 123.99(11) . 2_676 ?
O62 La1 O62 59.79(16) . 2_676 ?
O41 La1 O62 99.62(14) . 2_676 ?
O61 La1 O62 47.72(10) 2_676 2_676 ?
N31 La1 O62 116.06(12) . 2_676 ?
N11 La1 O62 115.89(14) . 2_676 ?
O100 La1 N21 126.43(13) . . ?
O51 La1 N21 69.44(12) . . ?
O62 La1 N21 127.72(14) . . ?
O41 La1 N21 65.65(13) . . ?
O61 La1 N21 121.84(12) 2_676 . ?
N31 La1 N21 61.14(12) . . ?
N11 La1 N21 60.88(14) . . ?
O62 La1 N21 165.27(12) 2_676 . ?
O100 La1 O42 127.75(15) . . ?
O51 La1 O42 129.52(13) . . ?
O62 La1 O42 79.02(11) . . ?
O41 La1 O42 47.88(13) . . ?
O61 La1 O42 66.78(12) 2_676 . ?
N31 La1 O42 66.68(15) . . ?
N11 La1 O42 114.60(13) . . ?
O62 La1 O42 63.80(11) 2_676 . ?
N21 La1 O42 103.55(11) . . ?
O100 La1 O52 65.10(17) . . ?
O51 La1 O52 45.70(12) . . ?
O62 La1 O52 106.17(13) . . ?
O41 La1 O52 123.07(15) . . ?
O61 La1 O52 121.17(12) 2_676 . ?
N31 La1 O52 103.04(15) . . ?
N11 La1 O52 62.78(14) . . ?
O62 La1 O52 129.06(11) 2_676 . ?
N21 La1 O52 63.83(12) . . ?
O42 La1 O52 167.11(12) . . ?
O64 N63 O61 122.9(5) . . ?
O64 N63 O62 121.6(4) . . ?
O61 N63 O62 115.5(4) . . ?
N63 O62 La1 143.1(3) . . ?
N63 O62 La1 96.4(2) . 2_676 ?
La1 O62 La1 120.21(16) . 2_676 ?
N63 O61 La1 100.4(3) . 2_676 ?
N53 O51 La1 104.2(3) . . ?
N53 O52 La1 91.2(3) . . ?
O54 N53 O52 123.1(5) . . ?
O54 N53 O51 119.8(5) . . ?
O52 N53 O51 117.0(4) . . ?
N43 O41 La1 99.6(3) . . ?
N43 O42 La1 95.3(3) . . ?
O44 N43 O41 121.1(5) . . ?
O44 N43 O42 121.9(4) . . ?
O41 N43 O42 117.1(4) . . ?
C32 N31 N36 119.6(4) . . ?
C32 N31 La1 120.6(3) . . ?
N36 N31 La1 118.7(3) . . ?
C35 N36 N31 117.9(5) . . ?
N36 C35 C34 120.9(5) . . ?
N36 C35 C350 115.7(5) . . ?
C34 C35 C350 123.4(5) . . ?
N33 C34 C35 120.5(5) . . ?
N33 C34 C300 116.5(5) . . ?
C35 C34 C300 123.0(5) . . ?
C34 N33 C32 115.8(5) . . ?
N31 C32 N33 125.3(5) . . ?
N31 C32 C26 118.0(4) . . ?
N33 C32 C26 116.7(4) . . ?
N21 C26 C25 122.9(5) . . ?
N21 C26 C32 117.0(4) . . ?
C25 C26 C32 120.1(5) . . ?
C24 C25 C26 118.3(5) . . ?
C23 C24 C25 119.4(5) . . ?
C24 C23 C22 119.1(5) . . ?
N21 C22 C23 122.5(4) . . ?
N21 C22 C16 116.4(4) . . ?
C23 C22 C16 121.1(4) . . ?
C22 N21 C26 117.8(4) . . ?
C22 N21 La1 121.7(3) . . ?
C26 N21 La1 119.2(3) . . ?
C12 N11 C16 117.8(4) . . ?
C12 N11 La1 120.8(3) . . ?
C16 N11 La1 121.4(3) . . ?
N11 C12 C13 124.5(5) . . ?
N11 C16 C15 120.5(4) . . ?
N11 C16 C22 117.7(4) . . ?
C15 C16 C22 121.8(4) . . ?
C14 C13 C12 117.4(5) . . ?
C15 C14 C13 120.0(5) . . ?
C14 C15 C16 119.8(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
La1 O100 2.564(5) . ?
La1 O51 2.597(5) . ?
La1 O62 2.599(4) . ?
La1 O41 2.607(5) . ?
La1 O61 2.627(5) 2_676 ?
La1 N31 2.672(5) . ?
La1 N11 2.676(5) . ?
La1 O62 2.685(5) 2_676 ?
La1 N21 2.685(6) . ?
La1 O42 2.694(6) . ?
La1 O52 2.863(6) . ?
N63 O64 1.201(6) . ?
N63 O61 1.250(5) . ?
N63 O62 1.292(6) . ?
O62 La1 2.685(5) 2_676 ?
O61 La1 2.627(5) 2_676 ?
O51 N53 1.253(5) . ?
O52 N53 1.250(6) . ?
N53 O54 1.219(6) . ?
O41 N43 1.259(5) . ?
O42 N43 1.264(6) . ?
N43 O44 1.217(6) . ?
N31 C32 1.316(6) . ?
N31 N36 1.348(6) . ?
N36 C35 1.334(7) . ?
C35 C34 1.409(9) . ?
C35 C350 1.492(8) . ?
C34 N33 1.319(7) . ?
C34 C300 1.487(7) . ?
N33 C32 1.351(6) . ?
C32 C26 1.494(7) . ?
C26 N21 1.349(6) . ?
C26 C25 1.387(7) . ?
C25 C24 1.381(8) . ?
C24 C23 1.367(8) . ?
C23 C22 1.393(7) . ?
C22 N21 1.332(6) . ?
C22 C16 1.491(7) . ?
N11 C12 1.344(6) . ?
N11 C16 1.349(6) . ?
C12 C13 1.376(7) . ?
C16 C15 1.407(7) . ?
C13 C14 1.371(8) . ?
C14 C15 1.368(8) . ?
