#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/64/7006484.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_7006484
loop_
_publ_author_name
'Foreman, Mark R. S.'
'Hudson, Michael J.'
'Drew, Michael G. B.'
'Hill, Clément'
'Madic, Charles'
_publ_section_title
;
 Complexes formed between the quadridentate, heterocyclic molecules
 6,6'-bis-(5,6-dialkyl-1,2,4-triazin-3-yl)-2,2'-bipyridine (BTBP) and
 lanthanides(III): implications for the partitioning of actinides(III)
 and lanthanides(III).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1645
_journal_page_last               1653
_journal_paper_doi               10.1039/b511321k
_journal_year                    2006
_chemical_formula_sum            'C24 H26 N8'
_chemical_formula_weight         426.53
_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
_cell_angle_alpha                112.130(10)
_cell_angle_beta                 96.060(10)
_cell_angle_gamma                90.190(10)
_cell_formula_units_Z            1
_cell_length_a                   7.881(9)
_cell_length_b                   8.831(9)
_cell_length_c                   8.889(9)
_cell_measurement_temperature    293(2)
_cell_volume                     569.2(10)
_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_measured_fraction_theta_full 0.917
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.1229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3572
_diffrn_reflns_theta_full        25.82
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.342
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2008
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.342
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_obs          0.0798
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0673P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1921
_refine_ls_wR_factor_obs         0.1669
_reflns_number_observed          950
_reflns_number_total             2008
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b511321k.txt
_cod_data_source_block           C2-QTP
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24 H26 N8 '
_cod_database_code               7006484
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N -0.0409(4) 0.2514(4) -0.5047(4) 0.0420(9) Uani 1 d . .
N2 N -0.1382(5) 0.3006(4) -0.3741(5) 0.0554(11) Uani 1 d . .
C3 C -0.0724(5) 0.2793(5) -0.2380(6) 0.0433(11) Uani 1 d . .
N4 N 0.0773(4) 0.2151(3) -0.2182(4) 0.0337(9) Uani 1 d . .
C5 C 0.1743(4) 0.1710(4) -0.3399(5) 0.0284(9) Uani 1 d . .
C6 C 0.1091(5) 0.1925(4) -0.4839(5) 0.0392(10) Uani 1 d . .
C61 C 0.2067(6) 0.1472(5) -0.6349(6) 0.0541(13) Uani 1 d . .
H61A H 0.2774 0.0561 -0.6403 0.065 Uiso 1 calc R .
H61B H 0.1251 0.1118 -0.7325 0.065 Uiso 1 calc R .
C7 C -0.1760(4) 0.3389(4) -0.0952(5) 0.0289(9) Uani 1 d . .
N8 N -0.3241(4) 0.4103(3) -0.1147(4) 0.0286(8) Uani 1 d . .
C9 C -0.4130(5) 0.4589(4) 0.0145(5) 0.0304(9) Uani 1 d . .
C10 C -0.3663(4) 0.4473(4) 0.1625(5) 0.0299(9) Uani 1 d . .
H10 H -0.4335 0.4873 0.2478 0.036 Uiso 1 calc R .
C11 C -0.2165(5) 0.3742(4) 0.1795(5) 0.0392(10) Uani 1 d . .
H11 H -0.1807 0.3603 0.2764 0.047 Uiso 1 calc R .
C12 C -0.1193(5) 0.3215(5) 0.0498(5) 0.0449(11) Uani 1 d . .
H12 H -0.0156 0.2742 0.0603 0.054 Uiso 1 calc R .
C51 C 0.3393(5) 0.0922(5) -0.3182(6) 0.0534(13) Uani 1 d . .
H51A H 0.4328 0.1608 -0.3241 0.064 Uiso 1 calc R .
H51B H 0.3398 -0.0121 -0.4091 0.064 Uiso 1 calc R .
C52 C 0.3737(5) 0.0630(4) -0.1601(5) 0.0435(12) Uani 1 d . .
H52A H 0.2958 -0.0219 -0.1623 0.052 Uiso 1 calc R .
H52B H 0.3580 0.1620 -0.0692 0.052 Uiso 1 calc R .
H52C H 0.4889 0.0304 -0.1489 0.052 Uiso 1 calc R .
C62 C 0.3178(6) 0.2869(5) -0.6327(6) 0.079(2) Uani 1 d . .
H62A H 0.4152 0.3052 -0.5524 0.094 Uiso 1 calc R .
H62B H 0.2537 0.3840 -0.6058 0.094 Uiso 1 calc R .
H62C H 0.3554 0.2608 -0.7385 0.094 Uiso 1 calc R .
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'
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
C6 N1 N2 117.8(4) . . ?
C3 N2 N1 116.8(4) . . ?
N4 C3 N2 125.6(4) . . ?
N4 C3 C7 118.1(4) . . ?
N2 C3 C7 116.3(4) . . ?
C5 N4 C3 118.7(4) . . ?
N4 C5 C6 117.0(3) . . ?
N4 C5 C51 118.0(4) . . ?
C6 C5 C51 124.9(4) . . ?
N1 C6 C5 124.1(4) . . ?
N1 C6 C61 112.9(4) . . ?
C5 C6 C61 123.0(3) . . ?
N8 C7 C12 122.0(4) . . ?
N8 C7 C3 117.5(4) . . ?
C12 C7 C3 120.5(3) . . ?
C9 N8 C7 115.4(3) . . ?
N8 C9 C10 126.5(3) . . ?
N8 C9 C9 113.6(4) . 2_465 ?
C10 C9 C9 119.9(4) . 2_465 ?
C11 C10 C9 117.2(4) . . ?
C10 C11 C12 118.8(4) . . ?
C7 C12 C11 120.1(4) . . ?
C5 C51 C52 115.7(4) . . ?
C62 C61 C6 112.9(3) . . ?
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
N1 N2 1.390(5) . ?
N2 C3 1.345(5) . ?
C3 N4 1.334(5) . ?
C3 C7 1.507(5) . ?
N4 C5 1.329(4) . ?
C5 C6 1.408(5) . ?
C5 C51 1.505(5) . ?
C6 N1 1.316(5) . ?
C6 C61 1.539(6) . ?
C7 N8 1.354(4) . ?
C7 C12 1.384(5) . ?
N8 C9 1.340(4) . ?
C9 C10 1.370(5) . ?
C9 C9 1.596(7) 2_465 ?
C10 C11 1.369(5) . ?
C11 C12 1.385(5) . ?
C51 C52 1.519(6) . ?
C62 C61 1.504(5) . ?
