#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:53:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179904 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/00/7020086.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_7020086
loop_
_publ_author_name
'de Bettencourt-Dias, Ana'
'Bauer, Sebastian'
'Viswanathan, Subha'
'Maull, Brandi C.'
'Ako, Ayuk M.'
_publ_section_title
;
 Unusual nitro-coordination of europium(iii) and terbium(iii) with
 pyridinyl ligands.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11212
_journal_page_last               11218
_journal_paper_doi               10.1039/c2dt31308a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C15 H10 N7 O11 Tb'
_chemical_formula_weight         623.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.125(3)
_cell_length_b                   13.776(3)
_cell_length_c                   18.716(4)
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.1675
_cell_volume                     3899.7(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX CCD detector'
_diffrn_measurement_method       'Phi and omega scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40763
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0.001
_exptl_absorpt_coefficient_mu    3.708
_exptl_absorpt_correction_T_max  0.6646
_exptl_absorpt_correction_T_min  0.5243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.599
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4302
_reflns_number_total             4810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31308a.txt
_cod_data_source_block           pbca-o42207-trial2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3899.8(13)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7020086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
Tb1 Tb 1.027050(8) 0.321279(9) 0.388978(7) 0.01531(9) Uani 1 1 d
C1 C 1.1798(2) 0.17938(19) 0.3043(2) 0.0257(7) Uani 1 1 d
H1 H 1.201(3) 0.169(2) 0.352(2) 0.028(10) Uiso 1 1 d
C2 C 1.23062(19) 0.1395(2) 0.24998(18) 0.0302(7) Uani 1 1 d
H2 H 1.285(3) 0.096(4) 0.263(3) 0.073(16) Uiso 1 1 d
C3 C 1.2021(2) 0.1487(2) 0.18061(18) 0.0296(6) Uani 1 1 d
H3 H 1.226(2) 0.130(3) 0.147(2) 0.030(10) Uiso 1 1 d
C4 C 1.1233(2) 0.1974(2) 0.16695(17) 0.0259(6) Uani 1 1 d
H4 H 1.098(4) 0.195(4) 0.121(2) 0.046(14) Uiso 1 1 d
C5 C 1.07752(17) 0.23896(18) 0.22353(14) 0.0188(5) Uani 1 1 d
C6 C 0.99412(18) 0.29365(19) 0.21197(14) 0.0174(5) Uani 1 1 d
C7 C 0.9639(2) 0.3166(2) 0.1442(2) 0.0237(7) Uani 1 1 d
H7 H 0.999(3) 0.303(3) 0.1005(19) 0.018(8) Uiso 1 1 d
C8 C 0.88377(19) 0.3629(2) 0.13636(16) 0.0254(6) Uani 1 1 d
H8 H 0.861(3) 0.375(3) 0.091(2) 0.030(9) Uiso 1 1 d
C9 C 0.83403(18) 0.3843(2) 0.19664(16) 0.0225(6) Uani 1 1 d
H9 H 0.772(2) 0.406(3) 0.1979(19) 0.025(8) Uiso 1 1 d
C10 C 0.86840(17) 0.36206(18) 0.26332(14) 0.0177(5) Uani 1 1 d
C11 C 0.81875(16) 0.37964(18) 0.32993(14) 0.0176(5) Uani 1 1 d
C12 C 0.73054(18) 0.4111(2) 0.32997(17) 0.0229(5) Uani 1 1 d
H12 H 0.704(2) 0.431(2) 0.2854(18) 0.021(8) Uiso 1 1 d
C13 C 0.6871(2) 0.4228(2) 0.39440(16) 0.0267(6) Uani 1 1 d
H13 H 0.631(3) 0.437(3) 0.3982(18) 0.032(10) Uiso 1 1 d
C14 C 0.73062(19) 0.4030(2) 0.45761(17) 0.0257(6) Uani 1 1 d
H14 H 0.708(3) 0.412(3) 0.502(2) 0.037(10) Uiso 1 1 d
C15 C 0.81748(18) 0.3735(2) 0.45128(15) 0.0219(5) Uani 1 1 d
N1 N 1.10441(14) 0.22930(16) 0.29201(12) 0.0193(4) Uani 1 1 d
N2 N 0.94842(18) 0.31945(14) 0.27093(14) 0.0161(5) Uani 1 1 d
N3 N 0.86180(16) 0.36105(18) 0.39094(11) 0.0182(5) Uani 1 1 d
N4 N 0.87042(17) 0.3554(2) 0.51584(14) 0.0277(5) Uani 1 1 d
N5 N 1.18340(15) 0.36919(19) 0.47329(13) 0.0247(5) Uani 1 1 d
N6 N 1.00221(18) 0.12041(18) 0.42177(16) 0.0302(6) Uani 1 1 d
N7 N 1.05388(16) 0.50740(16) 0.32046(13) 0.0216(5) Uani 1 1 d
O1 O 0.94791(18) 0.32932(16) 0.50754(13) 0.0315(5) Uani 1 1 d
O2 O 0.83622(15) 0.36744(19) 0.57436(11) 0.0344(5) Uani 1 1 d
O3 O 1.18634(15) 0.31244(15) 0.42143(13) 0.0274(5) Uani 1 1 d
O4 O 1.11004(14) 0.41180(18) 0.48395(12) 0.0340(5) Uani 1 1 d
O5 O 1.24890(15) 0.3851(2) 0.51058(12) 0.0410(6) Uani 1 1 d
O6 O 1.06423(16) 0.17075(14) 0.45038(14) 0.0321(5) Uani 1 1 d
O7 O 0.9438(2) 0.16829(16) 0.38775(12) 0.0275(5) Uani 1 1 d
O8 O 1.00260(19) 0.03208(17) 0.42493(19) 0.0484(7) Uani 1 1 d
O9 O 1.10894(13) 0.43743(14) 0.31589(11) 0.0219(4) Uani 1 1 d
O10 O 0.99219(15) 0.49506(15) 0.36572(14) 0.0280(5) Uani 1 1 d
O11 O 1.06152(15) 0.57916(16) 0.28339(14) 0.0368(5) Uani 1 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'
Tb Tb -0.1723 4.1537 '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
O6 Tb1 O9 134.80(7)
O6 Tb1 O7 52.57(8)
O9 Tb1 O7 144.81(7)
O6 Tb1 O3 67.65(8)
O9 Tb1 O3 71.20(7)
O7 Tb1 O3 117.19(8)
O6 Tb1 O10 161.74(9)
O9 Tb1 O10 51.65(7)
O7 Tb1 O10 135.65(8)
O3 Tb1 O10 107.15(7)
O6 Tb1 N1 78.66(8)
O9 Tb1 N1 71.86(7)
O7 Tb1 N1 78.37(8)
O3 Tb1 N1 72.52(7)
O10 Tb1 N1 117.31(8)
O6 Tb1 O4 88.48(8)
O9 Tb1 O4 79.48(7)
O7 Tb1 O4 133.64(7)
O3 Tb1 O4 50.70(7)
O10 Tb1 O4 75.63(8)
N1 Tb1 O4 122.11(7)
O6 Tb1 N2 121.07(7)
O9 Tb1 N2 75.75(7)
O7 Tb1 N2 74.93(7)
O3 Tb1 N2 132.34(8)
O10 Tb1 N2 75.84(7)
N1 Tb1 N2 65.05(8)
O4 Tb1 N2 150.02(7)
O6 Tb1 O1 74.46(8)
O9 Tb1 O1 134.76(7)
O7 Tb1 O1 78.62(8)
O3 Tb1 O1 104.29(9)
O10 Tb1 O1 90.64(7)
N1 Tb1 O1 151.79(7)
O4 Tb1 O1 65.94(8)
N2 Tb1 O1 123.36(11)
O6 Tb1 N3 113.63(8)
O9 Tb1 N3 111.29(7)
O7 Tb1 N3 71.52(9)
O3 Tb1 N3 162.35(7)
O10 Tb1 N3 65.78(7)
N1 Tb1 N3 125.11(7)
O4 Tb1 N3 111.85(7)
N2 Tb1 N3 63.37(8)
O1 Tb1 N3 60.97(8)
N1 C1 C2 123.0(3)
N1 C1 H1 121(2)
C2 C1 H1 116(2)
C3 C2 C1 118.8(3)
C3 C2 H2 121(3)
C1 C2 H2 120(3)
C2 C3 C4 119.1(3)
C2 C3 H3 126(3)
C4 C3 H3 114(3)
C5 C4 C3 119.1(3)
C5 C4 H4 120(3)
C3 C4 H4 120(3)
N1 C5 C4 122.2(3)
N1 C5 C6 116.3(2)
C4 C5 C6 121.4(3)
N2 C6 C7 121.3(3)
N2 C6 C5 116.7(2)
C7 C6 C5 122.0(2)
C8 C7 C6 119.6(3)
C8 C7 H7 118(2)
C6 C7 H7 122(2)
C7 C8 C9 119.2(3)
C7 C8 H8 120(2)
C9 C8 H8 120(2)
C10 C9 C8 118.8(3)
C10 C9 H9 114(2)
C8 C9 H9 127(2)
N2 C10 C9 121.7(3)
N2 C10 C11 116.0(2)
C9 C10 C11 122.3(2)
N3 C11 C12 121.4(3)
N3 C11 C10 116.2(2)
C12 C11 C10 122.4(2)
C13 C12 C11 119.2(3)
C13 C12 H12 122(2)
C11 C12 H12 119(2)
C14 C13 C12 119.9(3)
C14 C13 H13 116(2)
C12 C13 H13 124(2)
C15 C14 C13 116.0(3)
C15 C14 H14 119(3)
C13 C14 H14 125(3)
N3 C15 C14 126.4(3)
N3 C15 N4 113.8(2)
C14 C15 N4 119.8(3)
C5 N1 C1 117.7(2)
C5 N1 Tb1 119.81(16)
C1 N1 Tb1 121.9(2)
C6 N2 C10 119.1(2)
C6 N2 Tb1 118.67(19)
C10 N2 Tb1 120.83(18)
C15 N3 C11 117.1(3)
C15 N3 Tb1 122.29(18)
C11 N3 Tb1 120.24(17)
O2 N4 O1 123.6(3)
O2 N4 C15 118.9(2)
O1 N4 C15 117.5(2)
O5 N5 O3 121.6(3)
O5 N5 O4 122.1(3)
O3 N5 O4 116.3(2)
O8 N6 O7 123.0(3)
O8 N6 O6 121.1(3)
O7 N6 O6 115.8(2)
O11 N7 O10 124.0(2)
O11 N7 O9 121.0(2)
O10 N7 O9 115.0(2)
N4 O1 Tb1 125.0(2)
N5 O3 Tb1 97.16(17)
N5 O4 Tb1 95.51(16)
N6 O6 Tb1 95.41(16)
N6 O7 Tb1 94.82(18)
N7 O9 Tb1 97.26(15)
N7 O10 Tb1 95.14(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Tb1 O6 2.437(2)
Tb1 O9 2.442(2)
Tb1 O7 2.455(2)
Tb1 O3 2.488(2)
Tb1 O10 2.490(2)
Tb1 N1 2.504(2)
Tb1 O4 2.508(2)
Tb1 N2 2.509(3)
Tb1 O1 2.524(3)
Tb1 N3 2.559(2)
C1 N1 1.351(4)
C1 C2 1.388(4)
C1 H1 0.95(4)
C2 C3 1.374(5)
C2 H2 1.04(5)
C3 C4 1.392(4)
C3 H3 0.77(4)
C4 C5 1.389(4)
C4 H4 0.94(5)
C5 N1 1.351(3)
C5 C6 1.485(4)
C6 N2 1.350(4)
C6 C7 1.385(4)
C7 C8 1.377(4)
C7 H7 1.00(4)
C8 C9 1.388(4)
C8 H8 0.93(4)
C9 C10 1.386(4)
C9 H9 0.98(4)
C10 N2 1.353(4)
C10 C11 1.475(4)
C11 N3 1.339(3)
C11 C12 1.403(4)
C12 C13 1.383(4)
C12 H12 0.96(3)
C13 C14 1.381(4)
C13 H13 0.88(4)
C14 C15 1.380(4)
C14 H14 0.92(4)
C15 N3 1.325(3)
C15 N4 1.471(4)
N4 O2 1.223(3)
N4 O1 1.236(4)
N5 O5 1.232(3)
N5 O3 1.247(3)
N5 O4 1.271(3)
N6 O8 1.218(3)
N6 O7 1.273(4)
N6 O6 1.284(3)
N7 O11 1.213(3)
N7 O10 1.272(3)
N7 O9 1.277(3)
