#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027364.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_7027364
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         2-Sm
_chemical_formula_sum            'C13 H20 N11 O12 Sm'
_chemical_formula_weight         672.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/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                 112.946(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.353(12)
_cell_length_b                   29.59(3)
_cell_length_c                   9.889(12)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     2520(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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2524
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.0002(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   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0669
_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)+(0.0894P)²+48.5199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                1259
_reflns_number_total             1475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901842esup1.cif
_cod_data_source_block           2-Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+48.5199P] 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^)+(0.0894P)^2^+48.5199P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2521(5)
_cod_original_sg_symbol_H-M      I2/c
_cod_database_code               7027364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -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
Sm1 Sm 0.5000 0.36457(3) 0.7500 0.0513(6) Uani 1 d S . .
O32 O 0.4484(17) 0.3314(5) 0.4993(15) 0.085(4) Uani 1 d . . .
N33 N 0.353(3) 0.3623(6) 0.425(2) 0.107(7) Uani 1 d . . .
O34 O 0.338(2) 0.3934(4) 0.5031(15) 0.130(7) Uani 1 d . . .
O31 O 0.298(3) 0.3623(6) 0.2912(18) 0.182(12) Uani 1 d . . .
N14 N 0.3120(16) 0.4045(4) 0.8462(14) 0.057(3) Uani 1 d . . .
C15 C 0.213(2) 0.3928(5) 0.9100(18) 0.058(4) Uani 1 d . . .
N11 N 0.1422(19) 0.4295(5) 0.9319(17) 0.073(4) Uani 1 d . . .
H11 H 0.0694 0.4294 0.9646 0.088 Uiso 1 calc R . .
N12 N 0.2009(17) 0.4669(5) 0.8955(16) 0.067(4) Uani 1 d . . .
C13 C 0.300(2) 0.4507(4) 0.8430(18) 0.060(5) Uani 1 d . . .
N21 N 0.5000 0.4551(5) 0.7500 0.055(5) Uani 1 d S . .
C22 C 0.4018(19) 0.4774(4) 0.7930(16) 0.050(4) Uani 1 d . . .
C23 C 0.400(2) 0.5248(5) 0.796(2) 0.077(6) Uani 1 d . . .
H23 H 0.3324 0.5401 0.8285 0.093 Uiso 1 calc R . .
C24 C 0.5000 0.5483(7) 0.7500 0.070(7) Uani 1 d S . .
H24 H 0.5000 0.5798 0.7500 0.084 Uiso 1 calc SR . .
C100 C 0.173(2) 0.3454(6) 0.942(2) 0.077(5) Uani 1 d . . .
H10A H 0.1037 0.3316 0.8529 0.092 Uiso 1 calc R . .
H10B H 0.1244 0.3467 1.0113 0.092 Uiso 1 calc R . .
H10C H 0.2666 0.3278 0.9828 0.092 Uiso 1 calc R . .
O200 O 0.303(5) 0.3071(11) 0.705(4) 0.087(11) Uiso 0.50 d P A 1
N23 N 0.246(5) 0.2991(12) 0.665(4) 0.069(10) Uiso 0.50 d P A 2
O21 O 0.375(3) 0.2869(9) 0.753(3) 0.079(7) Uiso 0.50 d P A 2
O22 O 0.217(3) 0.3361(8) 0.620(3) 0.078(7) Uiso 0.50 d P A 2
O24 O 0.144(4) 0.2694(8) 0.629(3) 0.086(7) Uiso 0.50 d P A 2
C102 C -0.145(6) 0.2441(17) 0.215(6) 0.120(16) Uiso 0.50 d P . .
H10D H -0.1130 0.2141 0.2023 0.144 Uiso 0.50 calc PR . .
H10E H -0.1730 0.2605 0.1244 0.144 Uiso 0.50 calc PR . .
H10F H -0.2331 0.2424 0.2417 0.144 Uiso 0.50 calc PR . .
C101 C -0.018(6) 0.2671(12) 0.330(5) 0.081(10) Uiso 0.50 d P . .
N100 N 0.060(7) 0.2849(18) 0.422(6) 0.156(19) Uiso 0.50 d P . .
O100 O 0.058(2) 0.4461(6) 0.432(2) 0.125(6) Uiso 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'
Sm Sm -0.1638 3.4418 '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
O200 Sm1 O23 90.8(18) . 6_657
O200 Sm1 O34 123.6(10) . 6_657
O200 Sm1 O34 86.1(10) 6_657 6_657
O200 Sm1 O34 86.1(10) . .
O200 Sm1 O34 123.6(10) 6_657 .
O34 Sm1 O34 139.5(6) 6_657 .
O200 Sm1 O32 75.3(10) . 6_657
O200 Sm1 O32 73.0(9) 6_657 6_657
O34 Sm1 O32 50.0(5) 6_657 6_657
O34 Sm1 O32 155.6(7) . 6_657
O200 Sm1 O32 73.0(9) . .
O200 Sm1 O32 75.3(10) 6_657 .
O34 Sm1 O32 155.6(7) 6_657 .
O34 Sm1 O32 50.0(5) . .
O32 Sm1 O32 134.3(7) 6_657 .
O200 Sm1 O21 71.9(12) . 6_657
O200 Sm1 O21 20.2(9) 6_657 6_657
O34 Sm1 O21 102.3(8) 6_657 6_657
O34 Sm1 O21 113.7(7) . 6_657
O32 Sm1 O21 75.7(7) 6_657 6_657
O32 Sm1 O21 63.7(7) . 6_657
O200 Sm1 O21 20.2(9) . .
O200 Sm1 O21 71.9(12) 6_657 .
O34 Sm1 O21 113.7(7) 6_657 .
O34 Sm1 O21 102.3(8) . .
O32 Sm1 O21 63.7(7) 6_657 .
O32 Sm1 O21 75.7(7) . .
O21 Sm1 O21 54.4(13) 6_657 .
O200 Sm1 N14 78.9(9) . .
O200 Sm1 N14 146.4(9) 6_657 .
O34 Sm1 N14 73.9(6) 6_657 .
O34 Sm1 N14 87.8(6) . .
O32 Sm1 N14 73.4(4) 6_657 .
O32 Sm1 N14 129.8(5) . .
O21 Sm1 N14 141.8(6) 6_657 .
O21 Sm1 N14 91.5(7) . .
O200 Sm1 N14 146.4(9) . 6_657
O200 Sm1 N14 78.9(9) 6_657 6_657
O34 Sm1 N14 87.8(6) 6_657 6_657
O34 Sm1 N14 73.9(6) . 6_657
O32 Sm1 N14 129.8(5) 6_657 6_657
O32 Sm1 N14 73.4(4) . 6_657
O21 Sm1 N14 91.5(7) 6_657 6_657
O21 Sm1 N14 141.8(6) . 6_657
N14 Sm1 N14 125.7(5) . 6_657
O200 Sm1 O22 28.6(10) . .
O200 Sm1 O22 114.9(11) 6_657 .
O34 Sm1 O22 135.9(8) 6_657 .
O34 Sm1 O22 60.4(7) . .
O32 Sm1 O22 97.4(6) 6_657 .
O32 Sm1 O22 67.6(6) . .
O21 Sm1 O22 94.8(9) 6_657 .
O21 Sm1 O22 48.6(8) . .
N14 Sm1 O22 67.8(6) . .
N14 Sm1 O22 132.4(6) 6_657 .
O200 Sm1 O22 114.9(11) . 6_657
O200 Sm1 O22 28.6(10) 6_657 6_657
O34 Sm1 O22 60.4(7) 6_657 6_657
O34 Sm1 O22 135.9(8) . 6_657
O32 Sm1 O22 67.6(6) 6_657 6_657
O32 Sm1 O22 97.4(6) . 6_657
O21 Sm1 O22 48.6(8) 6_657 6_657
O21 Sm1 O22 94.8(9) . 6_657
N14 Sm1 O22 132.4(6) . 6_657
N14 Sm1 O22 67.8(6) 6_657 6_657
O22 Sm1 O22 142.1(11) . 6_657
O200 Sm1 N21 134.6(9) . .
O200 Sm1 N21 134.6(9) 6_657 .
O34 Sm1 N21 69.8(3) 6_657 .
O34 Sm1 N21 69.8(3) . .
O32 Sm1 N21 112.8(4) 6_657 .
O32 Sm1 N21 112.8(4) . .
O21 Sm1 N21 152.8(6) 6_657 .
O21 Sm1 N21 152.8(6) . .
N14 Sm1 N21 62.9(3) . .
N14 Sm1 N21 62.9(3) 6_657 .
O22 Sm1 N21 109.0(5) . .
O22 Sm1 N21 109.0(5) 6_657 .
N33 O32 Sm1 96.0(11) . .
O31 N33 O34 125(2) . .
O31 N33 O32 121(2) . .
O34 N33 O32 113.5(19) . .
N33 O34 Sm1 100.3(13) . .
C15 N14 C13 101.7(13) . .
C15 N14 Sm1 137.9(10) . .
C13 N14 Sm1 120.4(10) . .
N11 C15 N14 109.9(14) . .
N11 C15 C100 123.0(16) . .
N14 C15 C100 126.9(15) . .
C15 N11 N12 110.3(15) . .
C13 N12 N11 103.4(13) . .
N12 C13 N14 114.5(14) . .
N12 C13 C22 126.1(13) . .
N14 C13 C22 119.3(14) . .
C22 N21 C22 120.6(16) 6_657 .
C22 N21 Sm1 119.7(8) 6_657 .
C22 N21 Sm1 119.7(8) . .
N21 C22 C23 121.2(14) . .
N21 C22 C13 117.6(12) . .
C23 C22 C13 121.1(13) . .
C24 C23 C22 118.8(16) . .
C23 C24 C23 119(2) 6_657 .
O22 N23 O21 124(4) . .
O22 N23 O24 121(4) . .
O21 N23 O24 115(3) . .
N23 O21 Sm1 93(2) . .
N23 O22 Sm1 94(3) . .
N100 C101 C102 170(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O200 2.42(4) .
Sm1 O200 2.42(3) 6_657
Sm1 O34 2.470(13) 6_657
Sm1 O34 2.470(13) .
Sm1 O32 2.532(12) 6_657
Sm1 O32 2.533(12) .
Sm1 O21 2.58(3) 6_657
Sm1 O21 2.58(3) .
Sm1 N14 2.588(13) .
Sm1 N14 2.588(13) 6_657
Sm1 O22 2.59(3) .
Sm1 O22 2.59(3) 6_657
Sm1 N21 2.680(15) .
O32 N33 1.29(2) .
N33 O31 1.22(2) .
N33 O34 1.24(2) .
N14 C15 1.35(2) .
N14 C13 1.373(17) .
C15 N11 1.33(2) .
C15 C100 1.52(2) .
N11 N12 1.34(2) .
N12 C13 1.32(2) .
C13 C22 1.46(2) .
N21 C22 1.327(15) 6_657
N21 C22 1.327(15) .
C22 C23 1.404(19) .
C23 C24 1.38(2) .
C24 C23 1.38(2) 6_657
N23 O22 1.18(4) .
N23 O21 1.23(5) .
N23 O24 1.25(4) .
C102 C101 1.45(6) .
C101 N100 1.06(6) .
