#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027365.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_7027365
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-Nd
_chemical_formula_sum            'C13 H20 N11 Nd O12'
_chemical_formula_weight         666.64
_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                 113.030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.326(9)
_cell_length_b                   29.71(3)
_cell_length_c                   9.895(11)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    293(2)
_cell_volume                     2523(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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2525
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0015(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.000
_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          0.1622
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                1314
_reflns_number_total             1450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            901842esup1.cif
_cod_data_source_block           2-Nd
_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_sg_symbol_H-M      I2/c
_cod_database_code               7027365
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
Nd1 Nd 0.5000 0.36446(2) 0.7500 0.0387(5) Uani 1 d S . .
O32 O 0.4458(15) 0.3322(4) 0.4939(13) 0.084(4) Uani 1 d . . .
N33 N 0.352(2) 0.3630(4) 0.4264(15) 0.092(6) Uani 1 d . . .
O34 O 0.3332(19) 0.3923(3) 0.5004(11) 0.120(6) Uani 1 d . . .
O31 O 0.293(3) 0.3630(5) 0.2927(13) 0.191(11) Uani 1 d . . .
N14 N 0.3082(14) 0.4057(3) 0.8453(10) 0.046(3) Uani 1 d . . .
C15 C 0.2122(18) 0.3939(4) 0.9079(14) 0.055(4) Uani 1 d . . .
N11 N 0.1449(15) 0.4314(4) 0.9326(12) 0.060(3) Uani 1 d . . .
H11 H 0.0739 0.4319 0.9678 0.072 Uiso 1 calc R . .
N12 N 0.2033(15) 0.4671(4) 0.8953(13) 0.061(3) Uani 1 d . . .
C13 C 0.3042(17) 0.4509(4) 0.8449(12) 0.045(3) Uani 1 d . . .
N21 N 0.5000 0.4553(4) 0.7500 0.043(4) Uani 1 d S . .
C22 C 0.3989(16) 0.4775(4) 0.7919(12) 0.046(4) Uani 1 d . . .
C23 C 0.6009(19) 0.5251(4) 0.7051(15) 0.063(4) Uani 1 d . . .
H23 H 0.6686 0.5405 0.6729 0.076 Uiso 1 calc R . .
C24 C 0.5000 0.5485(6) 0.7500 0.069(7) Uani 1 d S . .
H24 H 0.5000 0.5798 0.7500 0.082 Uiso 1 calc SR . .
C100 C 0.170(2) 0.3475(5) 0.9427(16) 0.074(5) Uani 1 d . . .
H10A H 0.1050 0.3327 0.8532 0.088 Uiso 1 calc R . .
H10B H 0.1137 0.3501 1.0058 0.088 Uiso 1 calc R . .
H10C H 0.2627 0.3303 0.9910 0.088 Uiso 1 calc R . .
O200 O 0.293(3) 0.3082(8) 0.696(3) 0.071(7) Uiso 0.50 d P A 1
N23 N 0.252(4) 0.2964(10) 0.667(3) 0.066(8) Uiso 0.50 d P A 2
O21 O 0.373(3) 0.2879(6) 0.752(2) 0.063(5) Uiso 0.50 d P A 2
O22 O 0.215(2) 0.3366(6) 0.616(2) 0.063(5) Uiso 0.50 d P A 2
O24 O 0.129(3) 0.2687(6) 0.625(2) 0.076(5) Uiso 0.50 d P A 2
C102 C -0.142(4) 0.2428(11) 0.212(4) 0.088(10) Uiso 0.50 d P . .
H10D H -0.1008 0.2133 0.2099 0.106 Uiso 0.50 calc PR . .
H10E H -0.1629 0.2578 0.1206 0.106 Uiso 0.50 calc PR . .
H10F H -0.2366 0.2402 0.2285 0.106 Uiso 0.50 calc PR . .
C101 C -0.027(5) 0.2690(13) 0.332(4) 0.097(11) Uiso 0.50 d P . .
N100 N 0.073(5) 0.2860(14) 0.432(5) 0.135(14) Uiso 0.50 d P . .
O100 O 0.0563(19) 0.4470(5) 0.4332(18) 0.124(5) 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'
Nd Nd -0.1943 3.0179 '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 Nd1 O200 93.9(13) . 6_657
O200 Nd1 O34 82.9(7) . .
O200 Nd1 O34 125.2(7) 6_657 .
O200 Nd1 O34 125.2(7) . 6_657
O200 Nd1 O34 82.9(7) 6_657 6_657
O34 Nd1 O34 141.2(5) . 6_657
O200 Nd1 O32 72.2(7) . .
O200 Nd1 O32 78.2(7) 6_657 .
O34 Nd1 O32 48.7(4) . .
O34 Nd1 O32 155.3(5) 6_657 .
O200 Nd1 O32 78.2(7) . 6_657
O200 Nd1 O32 72.2(7) 6_657 6_657
O34 Nd1 O32 155.3(5) . 6_657
O34 Nd1 O32 48.7(4) 6_657 6_657
O32 Nd1 O32 136.1(6) . 6_657
O200 Nd1 O21 21.6(7) . .
O200 Nd1 O21 73.7(9) 6_657 .
O34 Nd1 O21 100.9(6) . .
O34 Nd1 O21 113.5(5) 6_657 .
O32 Nd1 O21 76.2(5) . .
O32 Nd1 O21 64.9(5) 6_657 .
O200 Nd1 O21 73.7(9) . 6_657
O200 Nd1 O21 21.6(7) 6_657 6_657
O34 Nd1 O21 113.5(5) . 6_657
O34 Nd1 O21 100.9(5) 6_657 6_657
O32 Nd1 O21 64.9(5) . 6_657
O32 Nd1 O21 76.2(5) 6_657 6_657
O21 Nd1 O21 55.3(10) . 6_657
O200 Nd1 O22 27.1(7) . .
O200 Nd1 O22 117.1(8) 6_657 .
O34 Nd1 O22 58.8(6) . .
O34 Nd1 O22 136.8(6) 6_657 .
O32 Nd1 O22 67.1(5) . .
O32 Nd1 O22 98.7(5) 6_657 .
O21 Nd1 O22 48.6(6) . .
O21 Nd1 O22 95.6(7) 6_657 .
O200 Nd1 O22 117.1(8) . 6_657
O200 Nd1 O22 27.1(7) 6_657 6_657
O34 Nd1 O22 136.8(6) . 6_657
O34 Nd1 O22 58.8(6) 6_657 6_657
O32 Nd1 O22 98.7(5) . 6_657
O32 Nd1 O22 67.1(5) 6_657 6_657
O21 Nd1 O22 95.6(7) . 6_657
O21 Nd1 O22 48.6(6) 6_657 6_657
O22 Nd1 O22 142.8(8) . 6_657
O200 Nd1 N14 145.9(6) . 6_657
O200 Nd1 N14 78.9(7) 6_657 6_657
O34 Nd1 N14 74.8(5) . 6_657
O34 Nd1 N14 87.3(4) 6_657 6_657
O32 Nd1 N14 73.7(3) . 6_657
O32 Nd1 N14 129.0(4) 6_657 6_657
O21 Nd1 N14 142.7(5) . 6_657
O21 Nd1 N14 91.7(5) 6_657 6_657
O22 Nd1 N14 132.0(5) . 6_657
O22 Nd1 N14 68.1(5) 6_657 6_657
O200 Nd1 N14 78.9(7) . .
O200 Nd1 N14 145.9(6) 6_657 .
O34 Nd1 N14 87.3(4) . .
O34 Nd1 N14 74.8(5) 6_657 .
O32 Nd1 N14 129.0(4) . .
O32 Nd1 N14 73.7(3) 6_657 .
O21 Nd1 N14 91.7(5) . .
O21 Nd1 N14 142.7(5) 6_657 .
O22 Nd1 N14 68.1(5) . .
O22 Nd1 N14 132.0(5) 6_657 .
N14 Nd1 N14 124.5(4) 6_657 .
O200 Nd1 N21 133.1(6) . .
O200 Nd1 N21 133.1(6) 6_657 .
O34 Nd1 N21 70.6(2) . .
O34 Nd1 N21 70.6(2) 6_657 .
O32 Nd1 N21 111.9(3) . .
O32 Nd1 N21 111.9(3) 6_657 .
O21 Nd1 N21 152.4(5) . .
O21 Nd1 N21 152.4(5) 6_657 .
O22 Nd1 N21 108.6(4) . .
O22 Nd1 N21 108.6(4) 6_657 .
N14 Nd1 N21 62.2(2) 6_657 .
N14 Nd1 N21 62.2(2) . .
N33 O32 Nd1 94.6(9) . .
O34 N33 O31 123.7(19) . .
O34 N33 O32 116.2(14) . .
O31 N33 O32 120.0(18) . .
N33 O34 Nd1 100.5(10) . .
C15 N14 C13 104.1(11) . .
C15 N14 Nd1 136.6(8) . .
C13 N14 Nd1 119.1(9) . .
N14 C15 N11 108.4(12) . .
N14 C15 C100 129.5(13) . .
N11 C15 C100 122.0(15) . .
N12 N11 C15 110.1(12) . .
N11 N12 C13 104.5(11) . .
N12 C13 N14 112.7(12) . .
N12 C13 C22 125.0(11) . .
N14 C13 C22 122.2(12) . .
C22 N21 C22 121.1(13) 6_657 .
C22 N21 Nd1 119.5(7) 6_657 .
C22 N21 Nd1 119.5(7) . .
N21 C22 C23 120.2(13) . 6_657
N21 C22 C13 116.8(10) . .
C23 C22 C13 122.7(12) 6_657 .
C24 C23 C22 119.6(14) . 6_657
C23 C24 C23 119.3(16) . 6_657
O21 N23 O22 122(3) . .
O21 N23 O24 125(3) . .
O22 N23 O24 113(3) . .
N23 O21 Nd1 97(2) . .
N23 O22 Nd1 92(2) . .
N100 C101 C102 173(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O200 2.45(3) .
Nd1 O200 2.45(3) 6_657
Nd1 O34 2.490(10) .
Nd1 O34 2.490(10) 6_657
Nd1 O32 2.568(10) .
Nd1 O32 2.568(10) 6_657
Nd1 O21 2.569(19) .
Nd1 O21 2.569(19) 6_657
Nd1 O22 2.60(2) .
Nd1 O22 2.60(2) 6_657
Nd1 N14 2.628(11) 6_657
Nd1 N14 2.628(11) .
Nd1 N21 2.700(12) .
O32 N33 1.263(18) .
N33 O34 1.193(18) .
N33 O31 1.218(18) .
N14 C15 1.320(17) .
N14 C13 1.345(13) .
C15 N11 1.348(17) .
C15 C100 1.510(19) .
N11 N12 1.308(16) .
N12 C13 1.316(17) .
C13 C22 1.429(18) .
N21 C22 1.342(14) 6_657
N21 C22 1.343(14) .
C22 C23 1.414(15) 6_657
C23 C24 1.377(16) .
C23 C22 1.414(15) 6_657
C24 C23 1.377(17) 6_657
N23 O21 1.14(4) .
N23 O22 1.29(3) .
N23 O24 1.34(4) .
C102 C101 1.47(5) .
C101 N100 1.18(5) .
