#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012785.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_7012785
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 Ce2 N16 O20'
_chemical_formula_weight         1214.92
_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                92.297(10)
_cell_angle_beta                 101.364(10)
_cell_angle_gamma                100.431(10)
_cell_formula_units_Z            1
_cell_length_a                   8.135(14)
_cell_length_b                   9.611(17)
_cell_length_c                   14.05(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1056(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    0.0985
_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            3492
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.229
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.705
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1606
_refine_ls_R_factor_gt           0.0942
_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)+(0.1438P)²+3.8884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                2226
_reflns_number_total             3492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301178j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+3.8884P] 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^)+(0.1438P)^2^+3.8884P] 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_original_formula_sum        'C30 H30 Ce2 N16 O20     '
_cod_database_code               7012785
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
Ce1 Ce 0.57810(11) 0.95153(9) 0.65891(7) 0.0519(4) Uani 1 d . . .
N63 N 0.5845(17) 1.2684(14) 0.5174(10) 0.056(3) Uani 1 d . . .
O64 O 0.6331(19) 1.3539(13) 0.5817(10) 0.083(4) Uani 1 d . . .
O62 O 0.5458(13) 1.1346(10) 0.5290(7) 0.051(2) Uani 1 d . . .
O61 O 0.5516(15) 1.2983(12) 0.4268(8) 0.067(3) Uani 1 d . . .
O51 O 0.7913(16) 1.1811(13) 0.7168(9) 0.074(3) Uani 1 d . . .
O52 O 0.939(2) 1.0212(14) 0.7637(10) 0.087(4) Uani 1 d . . .
N53 N 0.9220(17) 1.1495(17) 0.7723(10) 0.063(4) Uani 1 d . . .
O54 O 1.0221(18) 1.2391(16) 0.8273(11) 0.096(5) Uani 1 d . . .
O41 O 0.3382(15) 0.8207(13) 0.7352(9) 0.069(3) Uani 1 d . . .
O42 O 0.2375(14) 0.9048(12) 0.5982(8) 0.060(3) Uani 1 d . . .
N43 N 0.2100(17) 0.8326(15) 0.6687(12) 0.064(4) Uani 1 d . . .
O44 O 0.0635(14) 0.7723(15) 0.6741(11) 0.086(4) Uani 1 d . . .
N31 N 0.4353(15) 1.1493(13) 0.7298(10) 0.054(3) Uani 1 d . . .
N36 N 0.334(2) 1.2147(15) 0.6668(10) 0.067(4) Uani 1 d . . .
C35 C 0.289(2) 1.3292(16) 0.7012(12) 0.055(4) Uani 1 d . . .
C34 C 0.352(2) 1.3849(18) 0.8018(14) 0.067(5) Uani 1 d . . .
N33 N 0.4471(18) 1.3143(13) 0.8577(10) 0.060(3) Uani 1 d . . .
C32 C 0.4878(19) 1.1976(15) 0.8225(11) 0.050(4) Uani 1 d . . .
C26 C 0.599(2) 1.1206(17) 0.8906(12) 0.058(4) Uani 1 d . . .
C25 C 0.658(2) 1.1678(18) 0.9866(13) 0.064(4) Uani 1 d . . .
H25 H 0.6319 1.2510 1.0107 0.077 Uiso 1 calc R . .
C24 C 0.754(2) 1.0916(18) 1.0467(12) 0.065(5) Uani 1 d . . .
H24 H 0.7983 1.1243 1.1115 0.078 Uiso 1 calc R . .
C23 C 0.786(2) 0.965(2) 1.0104(12) 0.066(5) Uani 1 d . . .
H23 H 0.8483 0.9096 1.0504 0.080 Uiso 1 calc R . .
C22 C 0.720(2) 0.9235(17) 0.9102(12) 0.057(4) Uani 1 d . . .
N21 N 0.6324(15) 1.0001(11) 0.8517(9) 0.047(3) Uani 1 d . . .
N11 N 0.7022(15) 0.7597(11) 0.7734(9) 0.046(3) Uani 1 d . . .
C12 C 0.722(2) 0.6367(16) 0.7319(12) 0.057(4) Uani 1 d . . .
H12 H 0.6899 0.6204 0.6645 0.069 Uiso 1 calc R . .
C13 C 0.749(2) 0.7851(16) 0.8723(10) 0.051(4) Uani 1 d . . .
C14 C 0.786(2) 0.5354(17) 0.7838(13) 0.065(4) Uani 1 d . . .
H14 H 0.7996 0.4519 0.7531 0.078 Uiso 1 calc R . .
C15 C 0.832(2) 0.5615(18) 0.8857(14) 0.074(5) Uani 1 d . . .
H15 H 0.8736 0.4938 0.9241 0.089 Uiso 1 calc R . .
C16 C 0.814(2) 0.6864(17) 0.9279(13) 0.066(5) Uani 1 d . . .
H16 H 0.8472 0.7049 0.9951 0.080 Uiso 1 calc R . .
C350 C 0.170(3) 1.398(2) 0.6277(17) 0.098(7) Uani 1 d . . .
H35A H 0.1253 1.3337 0.5703 0.118 Uiso 1 calc R . .
H35B H 0.2328 1.4842 0.6105 0.118 Uiso 1 calc R . .
H35C H 0.0779 1.4177 0.6558 0.118 Uiso 1 calc R . .
C300 C 0.315(3) 1.5146(19) 0.8395(17) 0.093(6) Uani 1 d . . .
H30A H 0.3612 1.5286 0.9084 0.111 Uiso 1 calc R . .
H30B H 0.1940 1.5091 0.8275 0.111 Uiso 1 calc R . .
H30C H 0.3667 1.5926 0.8078 0.111 Uiso 1 calc R . .
O100 O 0.7966(14) 0.8942(13) 0.5657(9) 0.072(3) 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'
Ce Ce -0.2486 2.6331 '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 Ce1 O51 85.0(4) . . ?
O100 Ce1 O41 138.9(4) . . ?
O51 Ce1 O41 130.4(4) . . ?
O100 Ce1 O61 75.0(4) . 2_676 ?
O51 Ce1 O61 159.9(4) . 2_676 ?
O41 Ce1 O61 67.8(4) . 2_676 ?
O100 Ce1 O62 81.4(4) . . ?
O51 Ce1 O62 69.9(4) . . ?
O41 Ce1 O62 126.0(4) . . ?
O61 Ce1 O62 107.9(3) 2_676 . ?
O100 Ce1 N31 147.6(4) . . ?
O51 Ce1 N31 67.8(4) . . ?
O41 Ce1 N31 73.4(4) . . ?
O61 Ce1 N31 131.6(4) 2_676 . ?
O62 Ce1 N31 73.2(4) . . ?
O100 Ce1 N21 125.1(4) . . ?
O51 Ce1 N21 69.0(4) . . ?
O41 Ce1 N21 66.0(4) . . ?
O61 Ce1 N21 121.7(3) 2_676 . ?
O62 Ce1 N21 127.5(3) . . ?
N31 Ce1 N21 62.0(4) . . ?
O100 Ce1 O62 65.1(4) . 2_676 ?
O51 Ce1 O62 123.4(3) . 2_676 ?
O41 Ce1 O62 100.4(4) . 2_676 ?
O61 Ce1 O62 48.8(3) 2_676 2_676 ?
O62 Ce1 O62 59.4(4) . 2_676 ?
N31 Ce1 O62 115.3(4) . 2_676 ?
N21 Ce1 O62 166.4(3) . 2_676 ?
O100 Ce1 O42 127.7(4) . . ?
O51 Ce1 O42 130.4(4) . . ?
O41 Ce1 O42 49.1(4) . . ?
O61 Ce1 O42 66.2(4) 2_676 . ?
O62 Ce1 O42 78.9(3) . . ?
N31 Ce1 O42 66.8(4) . . ?
N21 Ce1 O42 105.1(4) . . ?
O62 Ce1 O42 63.2(3) 2_676 . ?
O100 Ce1 N11 81.3(4) . . ?
O51 Ce1 N11 103.7(4) . . ?
O41 Ce1 N11 71.3(4) . . ?
O61 Ce1 N11 72.0(4) 2_676 . ?
O62 Ce1 N11 162.0(3) . . ?
N31 Ce1 N11 121.0(4) . . ?
N21 Ce1 N11 60.9(3) . . ?
O62 Ce1 N11 116.5(3) 2_676 . ?
O42 Ce1 N11 116.0(3) . . ?
O100 Ce1 O52 63.7(4) . . ?
O51 Ce1 O52 45.6(4) . . ?
O41 Ce1 O52 122.7(4) . . ?
O61 Ce1 O52 120.6(4) 2_676 . ?
O62 Ce1 O52 105.9(3) . . ?
N31 Ce1 O52 104.2(4) . . ?
N21 Ce1 O52 63.7(4) . . ?
O62 Ce1 O52 128.3(3) 2_676 . ?
O42 Ce1 O52 168.5(3) . . ?
N11 Ce1 O52 61.6(4) . . ?
O64 N63 O62 123.0(14) . . ?
O64 N63 O61 123.2(14) . . ?
O62 N63 O61 113.7(11) . . ?
N63 O62 Ce1 142.2(9) . . ?
N63 O62 Ce1 96.8(8) . 2_676 ?
Ce1 O62 Ce1 120.6(4) . 2_676 ?
N63 O61 Ce1 100.7(8) . 2_676 ?
N53 O51 Ce1 107.6(10) . . ?
N53 O52 Ce1 87.6(10) . . ?
O54 N53 O52 123.4(15) . . ?
O54 N53 O51 120.5(15) . . ?
O52 N53 O51 116.1(15) . . ?
N43 O41 Ce1 98.8(9) . . ?
N43 O42 Ce1 93.7(8) . . ?
O44 N43 O42 121.9(15) . . ?
O44 N43 O41 119.9(15) . . ?
O42 N43 O41 118.2(13) . . ?
C32 N31 N36 121.2(12) . . ?
C32 N31 Ce1 119.5(9) . . ?
N36 N31 Ce1 118.3(10) . . ?
C35 N36 N31 117.3(13) . . ?
N36 C35 C34 121.4(14) . . ?
N36 C35 C350 115.4(15) . . ?
C34 C35 C350 123.2(15) . . ?
N33 C34 C300 120.1(18) . . ?
N33 C34 C35 117.1(16) . . ?
C300 C34 C35 122.8(18) . . ?
C34 N33 C32 120.6(15) . . ?
N31 C32 N33 122.3(14) . . ?
N31 C32 C26 119.5(12) . . ?
N33 C32 C26 118.2(14) . . ?
N21 C26 C25 122.8(15) . . ?
N21 C26 C32 115.8(14) . . ?
C25 C26 C32 121.4(14) . . ?
C24 C25 C26 119.4(15) . . ?
C25 C24 C23 119.6(15) . . ?
C24 C23 C22 117.5(15) . . ?
N21 C22 C23 122.7(16) . . ?
N21 C22 C13 119.9(14) . . ?
C23 C22 C13 117.4(14) . . ?
C22 N21 C26 118.1(14) . . ?
C22 N21 Ce1 121.0(10) . . ?
C26 N21 Ce1 119.8(9) . . ?
C12 N11 C13 119.1(12) . . ?
C12 N11 Ce1 119.2(10) . . ?
C13 N11 Ce1 121.7(9) . . ?
N11 C12 C14 123.1(15) . . ?
N11 C13 C16 120.0(14) . . ?
N11 C13 C22 114.5(12) . . ?
C16 C13 C22 125.5(14) . . ?
C12 C14 C15 117.5(15) . . ?
C16 C15 C14 119.5(15) . . ?
C15 C16 C13 120.7(16) . . ?
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
Ce1 O100 2.528(12) . ?
Ce1 O51 2.540(12) . ?
Ce1 O41 2.566(11) . ?
Ce1 O61 2.585(12) 2_676 ?
Ce1 O62 2.595(10) . ?
Ce1 N31 2.657(12) . ?
Ce1 N21 2.664(12) . ?
Ce1 O62 2.672(10) 2_676 ?
Ce1 O42 2.682(12) . ?
Ce1 N11 2.697(11) . ?
Ce1 O52 2.959(17) . ?
N63 O64 1.153(16) . ?
N63 O62 1.292(16) . ?
N63 O61 1.302(16) . ?
O62 Ce1 2.672(10) 2_676 ?
O61 Ce1 2.585(12) 2_676 ?
O51 N53 1.280(17) . ?
O52 N53 1.270(18) . ?
N53 O54 1.203(19) . ?
O41 N43 1.281(18) . ?
O42 N43 1.265(17) . ?
N43 O44 1.245(17) . ?
N31 C32 1.325(19) . ?
N31 N36 1.342(18) . ?
N36 C35 1.32(2) . ?
C35 C34 1.45(2) . ?
C35 C350 1.52(2) . ?
C34 N33 1.29(2) . ?
C34 C300 1.44(3) . ?
N33 C32 1.329(18) . ?
C32 C26 1.50(2) . ?
C26 N21 1.355(19) . ?
C26 C25 1.37(2) . ?
C25 C24 1.36(2) . ?
C24 C23 1.39(2) . ?
C23 C22 1.42(2) . ?
C22 N21 1.317(19) . ?
C22 C13 1.49(2) . ?
N11 C12 1.346(18) . ?
N11 C13 1.366(18) . ?
C12 C14 1.36(2) . ?
C13 C16 1.37(2) . ?
C14 C15 1.41(2) . ?
C15 C16 1.36(2) . ?
