#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:02:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180056 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/02/7050256.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_7050256
loop_
_publ_author_name
'Drew, Michael G. B.'
'Hill, Clement'
'Hudson, Michael J.'
'Iveson, Peter B.'
'Madic, Charles'
'Vaillant, Ludovic'
'Youngs, Tristan G. A.'
_publ_section_title
;
 Separation of lanthanides and actinides(iii) using tridentate
 benzimidazole, benzoxazole and benzothiazole ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              462
_journal_paper_doi               10.1039/b314321j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C21 H14 Er N7 O11'
_chemical_formula_weight         701.64
_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                100.457(10)
_cell_angle_beta                 97.727(10)
_cell_angle_gamma                94.181(10)
_cell_formula_units_Z            2
_cell_length_a                   8.618(9)
_cell_length_b                   9.458(12)
_cell_length_c                   15.445(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1221(2)
_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    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3936
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    3.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             690
_refine_diff_density_max         1.913
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0988P)²+6.9747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                3349
_reflns_number_total             3936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314321j.txt
_cod_data_source_block           Er-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0988P)^2^+6.9747P] 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^)+(0.0988P)^2^+6.9747P] 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               7050256
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
Er1 Er 0.66469(4) 0.73637(4) 0.75829(2) 0.03772(16) Uani 1 d . . .
N21 N 0.4824(8) 0.6185(7) 0.8490(4) 0.0385(15) Uani 1 d . . .
C22 C 0.4293(9) 0.4835(9) 0.8217(5) 0.0387(18) Uani 1 d . . .
O23 O 0.3411(7) 0.4246(6) 0.8752(4) 0.0399(12) Uani 1 d . . .
C24 C 0.3319(11) 0.5392(10) 0.9439(6) 0.0439(19) Uani 1 d . . .
C25 C 0.2539(12) 0.5396(10) 1.0149(6) 0.050(2) Uani 1 d . . .
H25 H 0.1994 0.4564 1.0241 0.060 Uiso 1 calc R . .
C26 C 0.2603(12) 0.6710(11) 1.0727(6) 0.054(2) Uani 1 d . . .
H26 H 0.2088 0.6772 1.1222 0.065 Uiso 1 calc R . .
C27 C 0.3434(13) 0.7943(12) 1.0575(6) 0.057(2) Uani 1 d . . .
H27 H 0.3455 0.8811 1.0974 0.068 Uiso 1 calc R . .
C28 C 0.4216(12) 0.7917(11) 0.9859(6) 0.052(2) Uani 1 d . . .
H28 H 0.4752 0.8750 0.9761 0.062 Uiso 1 calc R . .
C29 C 0.4179(10) 0.6601(9) 0.9284(5) 0.0391(17) Uani 1 d . . .
N11 N 0.5414(8) 0.4713(7) 0.6918(4) 0.0385(15) Uani 1 d . . .
C12 C 0.4564(10) 0.3965(8) 0.7378(5) 0.0366(17) Uani 1 d . . .
C13 C 0.3952(12) 0.2533(10) 0.7067(6) 0.049(2) Uani 1 d . . .
H13 H 0.3382 0.2041 0.7410 0.059 Uiso 1 calc R . .
C14 C 0.4215(12) 0.1862(10) 0.6235(6) 0.049(2) Uani 1 d . . .
H14 H 0.3802 0.0912 0.6001 0.059 Uiso 1 calc R . .
C15 C 0.5107(11) 0.2628(9) 0.5749(6) 0.045(2) Uani 1 d . . .
H15 H 0.5307 0.2204 0.5188 0.054 Uiso 1 calc R . .
C16 C 0.5685(10) 0.4037(9) 0.6130(5) 0.0363(17) Uani 1 d . . .
N31 N 0.7367(8) 0.6206(7) 0.6089(4) 0.0376(15) Uani 1 d . . .
C34 C 0.8070(10) 0.5484(10) 0.4733(5) 0.0412(18) Uani 1 d . . .
C35 C 0.8785(11) 0.5473(11) 0.3977(5) 0.047(2) Uani 1 d . . .
H35 H 0.8608 0.4699 0.3497 0.056 Uiso 1 calc R . .
C36 C 0.9777(13) 0.6696(13) 0.3990(6) 0.060(3) Uani 1 d . . .
H36 H 1.0276 0.6766 0.3499 0.072 Uiso 1 calc R . .
C37 C 1.0042(12) 0.7837(12) 0.4734(7) 0.057(2) Uani 1 d . . .
H37 H 1.0723 0.8640 0.4720 0.068 Uiso 1 calc R . .
C38 C 0.9337(13) 0.7819(11) 0.5480(7) 0.053(2) Uani 1 d . . .
H38 H 0.9540 0.8576 0.5969 0.064 Uiso 1 calc R . .
C39 C 0.8304(10) 0.6609(9) 0.5467(5) 0.0397(18) Uani 1 d . . .
C32 C 0.6729(10) 0.4927(9) 0.5717(5) 0.0373(17) Uani 1 d . . .
O33 O 0.7063(7) 0.4401(6) 0.4898(3) 0.0417(13) Uani 1 d . . .
O51 O 0.6653(10) 0.9122(8) 0.6564(5) 0.066(2) Uani 1 d . . .
O52 O 0.7970(9) 0.9845(9) 0.7863(5) 0.0659(19) Uani 1 d . . .
N53 N 0.7540(11) 1.0120(10) 0.7104(6) 0.058(2) Uani 1 d . . .
O54 O 0.7922(13) 1.1261(10) 0.6911(7) 0.098(3) Uani 1 d . . .
O41 O 0.4027(8) 0.7395(7) 0.6819(4) 0.0529(16) Uani 1 d . . .
O42 O 0.4756(7) 0.9054(6) 0.7980(4) 0.0433(13) Uani 1 d . . .
N43 N 0.3733(9) 0.8538(8) 0.7305(5) 0.0439(17) Uani 1 d . . .
O44 O 0.2554(10) 0.9163(9) 0.7145(6) 0.069(2) Uani 1 d . . .
N71 N 0.7686(10) 0.8262(9) 0.9215(5) 0.053(2) Uani 1 d . . .
C72 C 0.8087(12) 0.8685(12) 0.9959(6) 0.054(2) Uani 1 d . . .
C73 C 0.8558(18) 0.9215(18) 1.0913(8) 0.094(5) Uani 1 d . . .
H73A H 0.8873 1.0234 1.1022 0.113 Uiso 1 calc R . .
H73B H 0.9423 0.8722 1.1125 0.113 Uiso 1 calc R . .
H73C H 0.7687 0.9039 1.1220 0.113 Uiso 1 calc R . .
O61 O 0.8259(8) 0.5562(8) 0.8010(4) 0.0554(16) Uani 1 d . . .
N63 N 0.9536(10) 0.6216(12) 0.7948(5) 0.057(2) Uani 1 d . . .
O64 O 1.0783(12) 0.5641(13) 0.8084(6) 0.094(3) Uani 1 d . . .
O62 O 0.9534(8) 0.7424(9) 0.7743(4) 0.0592(18) 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'
Er Er -0.2586 4.9576 '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
O61 Er1 O62 52.2(3) . . ?
O61 Er1 O41 136.5(2) . . ?
O62 Er1 O41 156.2(2) . . ?
O61 Er1 N21 80.6(2) . . ?
O62 Er1 N21 127.0(2) . . ?
O41 Er1 N21 74.9(2) . . ?
O61 Er1 N11 66.5(2) . . ?
O62 Er1 N11 108.8(2) . . ?
O41 Er1 N11 70.4(2) . . ?
N21 Er1 N11 62.8(2) . . ?
O61 Er1 N31 78.8(2) . . ?
O62 Er1 N31 72.0(2) . . ?
O41 Er1 N31 87.4(2) . . ?
N21 Er1 N31 126.2(2) . . ?
N11 Er1 N31 63.4(2) . . ?
O61 Er1 O42 147.6(2) . . ?
O62 Er1 O42 136.4(2) . . ?
O41 Er1 O42 52.7(2) . . ?
N21 Er1 O42 72.8(2) . . ?
N11 Er1 O42 114.6(2) . . ?
N31 Er1 O42 132.2(2) . . ?
O61 Er1 O52 115.5(3) . . ?
O62 Er1 O52 67.2(3) . . ?
O41 Er1 O52 107.8(2) . . ?
N21 Er1 O52 130.0(2) . . ?
N11 Er1 O52 166.8(2) . . ?
N31 Er1 O52 103.7(2) . . ?
O42 Er1 O52 71.3(2) . . ?
O61 Er1 N71 74.6(3) . . ?
O62 Er1 N71 73.1(3) . . ?
O41 Er1 N71 128.1(3) . . ?
N21 Er1 N71 72.0(2) . . ?
N11 Er1 N71 123.5(2) . . ?
N31 Er1 N71 144.5(3) . . ?
O42 Er1 N71 79.7(3) . . ?
O52 Er1 N71 68.4(3) . . ?
O61 Er1 O51 137.7(3) . . ?
O62 Er1 O51 91.1(3) . . ?
O41 Er1 O51 69.9(3) . . ?
N21 Er1 O51 140.9(3) . . ?
N11 Er1 O51 118.0(2) . . ?
N31 Er1 O51 69.1(2) . . ?
O42 Er1 O51 72.6(2) . . ?
O52 Er1 O51 51.0(3) . . ?
N71 Er1 O51 118.4(3) . . ?
C22 N21 C29 103.9(6) . . ?
C22 N21 Er1 118.9(5) . . ?
C29 N21 Er1 137.2(5) . . ?
N21 C22 O23 116.2(7) . . ?
N21 C22 C12 123.7(7) . . ?
O23 C22 C12 120.0(7) . . ?
C22 O23 C24 103.9(6) . . ?
C25 C24 C29 123.9(9) . . ?
C25 C24 O23 128.1(8) . . ?
C29 C24 O23 107.9(7) . . ?
C24 C25 C26 116.2(8) . . ?
C27 C26 C25 120.8(8) . . ?
C26 C27 C28 122.2(9) . . ?
C27 C28 C29 117.4(9) . . ?
C24 C29 C28 119.4(8) . . ?
C24 C29 N21 107.9(7) . . ?
C28 C29 N21 132.6(8) . . ?
C16 N11 C12 117.6(7) . . ?
C16 N11 Er1 120.9(5) . . ?
C12 N11 Er1 121.4(5) . . ?
N11 C12 C13 123.2(7) . . ?
N11 C12 C22 112.6(7) . . ?
C13 C12 C22 124.1(7) . . ?
C14 C13 C12 118.2(8) . . ?
C15 C14 C13 119.2(8) . . ?
C14 C15 C16 117.8(8) . . ?
N11 C16 C15 124.0(7) . . ?
N11 C16 C32 112.8(7) . . ?
C15 C16 C32 123.2(7) . . ?
C32 N31 C39 104.1(6) . . ?
C32 N31 Er1 118.7(5) . . ?
C39 N31 Er1 137.1(5) . . ?
C39 C34 C35 124.5(9) . . ?
C39 C34 O33 108.6(7) . . ?
C35 C34 O33 126.9(8) . . ?
C34 C35 C36 115.1(9) . . ?
C37 C36 C35 121.0(8) . . ?
C38 C37 C36 122.9(10) . . ?
C37 C38 C39 116.7(9) . . ?
C34 C39 N31 107.1(7) . . ?
C34 C39 C38 119.7(8) . . ?
N31 C39 C38 133.2(8) . . ?
N31 C32 O33 116.5(7) . . ?
N31 C32 C16 124.1(7) . . ?
O33 C32 C16 119.4(7) . . ?
C32 O33 C34 103.7(6) . . ?
N53 O51 Er1 96.3(5) . . ?
N53 O52 Er1 97.5(6) . . ?
O54 N53 O51 122.4(10) . . ?
O54 N53 O52 122.3(10) . . ?
O51 N53 O52 115.2(8) . . ?
N43 O41 Er1 95.9(5) . . ?
N43 O42 Er1 94.9(5) . . ?
O44 N43 O42 120.2(8) . . ?
O44 N43 O41 123.8(8) . . ?
O42 N43 O41 116.0(8) . . ?
C72 N71 Er1 176.8(8) . . ?
N71 C72 C73 178.5(12) . . ?
N63 O61 Er1 95.8(6) . . ?
O64 N63 O62 121.5(10) . . ?
O64 N63 O61 119.7(11) . . ?
O62 N63 O61 118.8(9) . . ?
O64 N63 Er1 176.8(8) . . ?
O62 N63 Er1 60.8(5) . . ?
O61 N63 Er1 58.1(5) . . ?
N63 O62 Er1 93.1(5) . . ?
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
Er1 O61 2.403(7) . ?
Er1 O62 2.463(7) . ?
Er1 O41 2.407(7) . ?
Er1 N21 2.564(7) . ?
Er1 N11 2.617(7) . ?
Er1 N31 2.545(7) . ?
Er1 O42 2.425(6) . ?
Er1 O52 2.470(8) . ?
Er1 N71 2.526(8) . ?
Er1 O51 2.488(7) . ?
N21 C22 1.298(11) . ?
N21 C29 1.418(10) . ?
C22 O23 1.358(9) . ?
C22 C12 1.460(11) . ?
O23 C24 1.386(11) . ?
C24 C25 1.360(12) . ?
C24 C29 1.392(12) . ?
C25 C26 1.385(14) . ?
C26 C27 1.396(15) . ?
C27 C28 1.369(13) . ?
C28 C29 1.387(13) . ?
N11 C16 1.327(10) . ?
N11 C12 1.338(10) . ?
C12 C13 1.391(13) . ?
C13 C14 1.383(13) . ?
C14 C15 1.396(13) . ?
C15 C16 1.382(12) . ?
C16 C32 1.472(11) . ?
N31 C32 1.289(11) . ?
N31 C39 1.419(10) . ?
C34 C39 1.388(12) . ?
C34 C35 1.391(12) . ?
C34 O33 1.375(10) . ?
C35 C36 1.383(15) . ?
C36 C37 1.407(15) . ?
C37 C38 1.376(13) . ?
C38 C39 1.393(14) . ?
C32 O33 1.349(9) . ?
O51 N53 1.268(12) . ?
O52 N53 1.259(11) . ?
N53 O54 1.206(11) . ?
O41 N43 1.262(10) . ?
O42 N43 1.268(9) . ?
N43 O44 1.231(11) . ?
N71 C72 1.144(12) . ?
C72 C73 1.459(14) . ?
O61 N63 1.246(11) . ?
N63 O64 1.249(13) . ?
N63 O62 1.240(12) . ?
