#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027362.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027362
loop_
_publ_author_name
'Drew, Michael G. B.'
'Hudson, Michael J.'
'Iveson, Peter B.'
'Madic, Charles'
'Russell, Mark L.'
_publ_section_title
;
 Experimental and theoretical studies of a triazole ligand and complexes
 formed with the lanthanides
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2433
_journal_paper_doi               10.1039/a901842e
_journal_year                    1999
_chemical_formula_moiety         1-La
_chemical_formula_sum            'C11 H23 La N10 O15'
_chemical_formula_weight         674.30
_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                73.957(10)
_cell_angle_beta                 79.888(10)
_cell_angle_gamma                67.599(10)
_cell_formula_units_Z            2
_cell_length_a                   9.830(12)
_cell_length_b                   11.254(14)
_cell_length_c                   13.787(17)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     1351(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    0.0339
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3412
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    1.662
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.742
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.275
_refine_ls_extinction_coef       0.005(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3412
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1263
_refine_ls_R_factor_gt           0.1172
_refine_ls_shift/su_max          0.223
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1518P)²+42.4576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3176
_refine_ls_wR_factor_ref         0.3220
_reflns_number_gt                3085
_reflns_number_total             3412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901842esup1.cif
_cod_data_source_block           1-La
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1518P)^2^+42.4576P] 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^)+(0.1518P)^2^+42.4576P] 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               7027362
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 0.26396(14) 0.31955(11) 0.24379(7) 0.0318(5) Uani 1 d . . .
N14 N 0.192(2) 0.5222(16) 0.3358(11) 0.035(4) Uani 1 d . . .
C13 C 0.179(3) 0.492(2) 0.4406(15) 0.044(5) Uani 1 d . . .
N12 N 0.137(3) 0.600(2) 0.4791(13) 0.049(5) Uani 1 d . . .
N11 N 0.126(3) 0.7024(19) 0.3966(15) 0.052(5) Uani 1 d . . .
H11 H 0.1027 0.7839 0.3977 0.062 Uiso 1 calc R . .
C15 C 0.159(2) 0.652(2) 0.3108(15) 0.038(5) Uani 1 d . . .
N21 N 0.2529(18) 0.2621(14) 0.4535(9) 0.026(3) Uani 1 d . . .
C22 C 0.282(2) 0.137(2) 0.5082(12) 0.034(4) Uani 1 d . . .
C23 C 0.274(3) 0.101(2) 0.6147(13) 0.047(6) Uani 1 d . . .
H23 H 0.2943 0.0140 0.6507 0.057 Uiso 1 calc R . .
C24 C 0.233(3) 0.207(2) 0.6639(13) 0.044(5) Uani 1 d . . .
H24 H 0.2284 0.1896 0.7342 0.053 Uiso 1 calc R . .
C25 C 0.200(3) 0.336(3) 0.6087(13) 0.044(5) Uani 1 d . . .
H25 H 0.1709 0.4053 0.6411 0.053 Uiso 1 calc R . .
C26 C 0.211(2) 0.360(2) 0.5026(12) 0.035(4) Uani 1 d . . .
N34 N 0.341(2) 0.0629(17) 0.3488(11) 0.039(4) Uani 1 d . . .
C33 C 0.331(3) 0.033(2) 0.4503(14) 0.036(4) Uani 1 d . . .
N32 N 0.363(2) -0.0922(16) 0.4935(13) 0.042(4) Uani 1 d . . .
N31 N 0.396(3) -0.1445(17) 0.4145(15) 0.047(5) Uani 1 d . . .
H31 H 0.4228 -0.2279 0.4193 0.057 Uiso 1 calc R . .
C35 C 0.386(3) -0.058(2) 0.3276(15) 0.036(4) Uani 1 d . . .
O100 O 0.069(2) 0.5099(15) 0.1366(10) 0.049(4) Uani 1 d . . .
O200 O 0.392(2) 0.4828(18) 0.1400(13) 0.070(6) Uani 1 d . . .
O300 O -0.0090(18) 0.3559(16) 0.3245(10) 0.043(4) Uani 1 d . . .
O400 O 0.517(2) 0.2664(18) 0.3081(10) 0.050(4) Uani 1 d . . .
O500 O 0.139(2) 0.1926(19) 0.1829(12) 0.058(5) Uani 1 d . . .
C100 C 0.157(5) 0.732(4) 0.203(2) 0.033(7) Uiso 0.50 d P A 1
H10A H 0.2543 0.7038 0.1694 0.040 Uiso 0.50 calc PR A 1
H10B H 0.1262 0.8237 0.2024 0.040 Uiso 0.50 calc PR A 1
H10C H 0.0895 0.7182 0.1683 0.040 Uiso 0.50 calc PR A 1
C101 C 0.025(3) 0.710(3) 0.2432(16) 0.010(4) Uiso 0.50 d P A 2
H10D H 0.0532 0.7548 0.1771 0.012 Uiso 0.50 calc PR A 2
H10E H -0.0566 0.7717 0.2738 0.012 Uiso 0.50 calc PR A 2
H10F H -0.0029 0.6398 0.2374 0.012 Uiso 0.50 calc PR A 2
C300 C 0.496(3) -0.072(2) 0.2432(15) 0.007(4) Uiso 0.50 d P B 1
H30A H 0.5550 -0.0203 0.2415 0.008 Uiso 0.50 calc PR B 1
H30B H 0.4477 -0.0411 0.1814 0.008 Uiso 0.50 calc PR B 1
H30C H 0.5572 -0.1629 0.2504 0.008 Uiso 0.50 calc PR B 1
C301 C 0.418(5) -0.087(4) 0.221(2) 0.031(7) Uiso 0.50 d P B 2
H30D H 0.4859 -0.1760 0.2247 0.038 Uiso 0.50 calc PR B 2
H30E H 0.4595 -0.0265 0.1754 0.038 Uiso 0.50 calc PR B 2
H30F H 0.3272 -0.0780 0.1972 0.038 Uiso 0.50 calc PR B 2
O51 O 0.484(3) 0.1827(19) 0.1379(13) 0.065(6) Uani 1 d . . .
N53 N 0.445(5) 0.232(4) 0.0486(15) 0.083(11) Uani 1 d . . .
O52 O 0.306(4) 0.321(3) 0.0428(14) 0.088(8) Uani 1 d . . .
O54 O 0.509(4) 0.204(4) -0.0256(18) 0.122(13) Uani 1 d . . .
N43 N -0.211(3) 0.344(2) 0.1071(16) 0.060(6) Uani 1 d . . .
O42 O -0.217(4) 0.311(3) 0.2029(15) 0.108(11) Uani 1 d . . .
O41 O -0.321(3) 0.389(3) 0.0632(15) 0.089(8) Uani 1 d . . .
O44 O -0.089(2) 0.337(2) 0.0582(12) 0.069(6) Uani 1 d . . .
N63 N 0.009(6) 0.001(2) 0.4511(14) 0.055(9) Uiso 0.50 d PD . .
O61 O 0.032(8) 0.001(4) 0.3646(13) 0.095(14) Uiso 0.50 d PD . .
O62 O -0.019(4) 0.0983(12) 0.4812(14) 0.101(8) Uiso 1 d D . .
O71 O 0.475(5) -0.4126(16) 0.5182(18) 0.122(10) Uiso 1 d D . .
N73 N 0.517(6) -0.473(2) 0.4517(16) 0.071(13) Uiso 0.50 d PD . .
O72 O 0.489(11) -0.418(4) 0.3667(17) 0.13(2) Uiso 0.50 d PD . .
O700 O -0.228(3) 0.620(3) 0.1655(14) 0.082(7) 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
O100 La1 O500 78.9(6) . .
O100 La1 O200 73.5(6) . .
O500 La1 O200 129.7(6) . .
O100 La1 O400 140.0(5) . .
O500 La1 O400 136.1(6) . .
O200 La1 O400 68.3(6) . .
O100 La1 O51 113.9(6) . .
O500 La1 O51 79.3(7) . .
O200 La1 O51 74.9(6) . .
O400 La1 O51 67.2(7) . .
O100 La1 O300 66.4(5) . .
O500 La1 O300 66.8(6) . .
O200 La1 O300 132.1(6) . .
O400 La1 O300 136.5(5) . .
O51 La1 O300 145.6(6) . .
O100 La1 N14 75.8(5) . .
O500 La1 N14 139.8(7) . .
O200 La1 N14 71.1(6) . .
O400 La1 N14 80.9(6) . .
O51 La1 N14 139.9(7) . .
O300 La1 N14 74.5(5) . .
O100 La1 N34 144.7(6) . .
O500 La1 N34 68.3(6) . .
O200 La1 N34 138.5(7) . .
O400 La1 N34 75.3(6) . .
O51 La1 N34 73.1(5) . .
O300 La1 N34 88.4(6) . .
N14 La1 N34 122.4(4) . .
O100 La1 O52 66.0(8) . .
O500 La1 O52 63.1(7) . .
O200 La1 O52 67.5(8) . .
O400 La1 O52 108.1(8) . .
O51 La1 O52 48.4(9) . .
O300 La1 O52 115.3(8) . .
N14 La1 O52 129.6(7) . .
N34 La1 O52 107.6(7) . .
O100 La1 N21 124.6(5) . .
O500 La1 N21 111.4(5) . .
O200 La1 N21 118.8(6) . .
O400 La1 N21 67.9(5) . .
O51 La1 N21 121.5(5) . .
O300 La1 N21 68.9(5) . .
N14 La1 N21 61.8(4) . .
N34 La1 N21 60.7(5) . .
O52 La1 N21 168.1(7) . .
C15 N14 C13 103.7(18) . .
C15 N14 La1 139.0(13) . .
C13 N14 La1 117.3(13) . .
N12 C13 N14 112.9(18) . .
N12 C13 C26 123.2(19) . .
N14 C13 C26 124(2) . .
C13 N12 N11 104.8(17) . .
N12 N11 C15 107.9(17) . .
N14 C15 C100 124(2) . .
N14 C15 N11 110.6(16) . .
C100 C15 N11 126(2) . .
N14 C15 C101 106(2) . .
C100 C15 C101 54(2) . .
N11 C15 C101 112.2(19) . .
C26 N21 C22 118.8(14) . .
C26 N21 La1 120.2(10) . .
C22 N21 La1 120.9(12) . .
N21 C22 C23 124(2) . .
N21 C22 C33 116.4(15) . .
C23 C22 C33 119.6(17) . .
C22 C23 C24 115.6(18) . .
C25 C24 C23 120.9(16) . .
C24 C25 C26 119(2) . .
N21 C26 C25 122.2(19) . .
N21 C26 C13 116.6(15) . .
C25 C26 C13 121(2) . .
C33 N34 C35 102.3(16) . .
C33 N34 La1 120.3(14) . .
C35 N34 La1 137.4(12) . .
N32 C33 N34 116(2) . .
N32 C33 C22 122.9(18) . .
N34 C33 C22 121.6(17) . .
C33 N32 N31 101.4(16) . .
N32 N31 C35 113.8(17) . .
N31 C35 N34 107.0(17) . .
N31 C35 C300 125(2) . .
N34 C35 C300 112.4(18) . .
N31 C35 C301 127(2) . .
N34 C35 C301 126(2) . .
C300 C35 C301 37.3(18) . .
N53 O51 La1 103(2) . .
O54 N53 O51 128(4) . .
O54 N53 O52 118(3) . .
O51 N53 O52 114(3) . .
N53 O52 La1 94.6(14) . .
O41 N43 O44 120(2) . .
O41 N43 O42 121(3) . .
O44 N43 O42 119(3) . .
O61 N63 O62 122(2) . .
O61 N63 O62 124(2) . 2_556
O62 N63 O62 113.7(18) . 2_556
O72 N73 O71 119(2) . 2_646
O72 N73 O71 120(2) . .
O71 N73 O71 113(2) 2_646 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
La1 O100 2.563(15) .
La1 O500 2.573(17) .
La1 O200 2.584(15) .
La1 O400 2.586(17) .
La1 O51 2.60(2) .
La1 O300 2.641(15) .
La1 N14 2.713(18) .
La1 N34 2.724(17) .
La1 O52 2.72(2) .
La1 N21 2.774(12) .
N14 C15 1.33(3) .
N14 C13 1.38(3) .
C13 N12 1.34(3) .
C13 C26 1.44(3) .
N12 N11 1.36(3) .
N11 C15 1.39(3) .
C15 C100 1.51(4) .
C15 C101 1.57(3) .
N21 C26 1.35(3) .
N21 C22 1.35(2) .
C22 C23 1.41(2) .
C22 C33 1.48(3) .
C23 C24 1.43(3) .
C24 C25 1.38(3) .
C25 C26 1.41(2) .
N34 C33 1.34(2) .
N34 C35 1.36(3) .
C33 N32 1.31(3) .
N32 N31 1.31(3) .
N31 C35 1.31(3) .
C35 C300 1.44(3) .
C35 C301 1.55(4) .
O51 N53 1.26(3) .
N53 O54 1.16(4) .
N53 O52 1.35(5) .
N43 O41 1.19(4) .
N43 O44 1.25(3) .
N43 O42 1.27(3) .
N63 O61 1.174(17) .
N63 O62 1.196(17) .
N63 O62 1.224(17) 2_556
O71 N73 1.209(18) 2_646
O71 N73 1.214(18) .
N73 O72 1.190(18) .
