#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/54/7035463.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_7035463
loop_
_publ_author_name
'Zhang, Jun'
'Yang, Wen-Bin'
'Wu, Xiao-Yuan'
'Kuang, Xiao-Fei'
'Lu, Can-Zhong'
_publ_section_title
;
 Protonation effect on ligands in EuL: a luminescent switcher for fast
 naked-eye detection of HCl.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13586
_journal_page_last               13591
_journal_paper_doi               10.1039/c5dt01791b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C30 H19 N6 O10 Tb'
_chemical_formula_weight         782.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-11 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.563(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.400(5)
_cell_length_b                   17.775(5)
_cell_length_c                   19.987(6)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4740
_cell_measurement_theta_min      2.1075
_cell_volume                     5983(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24758
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere(Rigaku CryatalClear)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.813
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0357P)²+203.5092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1655
_reflns_number_gt                6154
_reflns_number_total             6842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01791b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035462--7035464.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035463
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_refinement_flags
Tb1 Tb 0.01070(2) 0.03698(2) 0.37891(2) 0.03357(13) Uani 1 1 d .
O1 O 0.1108(4) 0.0679(4) 0.3278(3) 0.0474(16) Uani 1 1 d .
N1 N -0.3287(5) 0.2943(4) 0.3078(4) 0.0479(19) Uani 1 1 d .
C1 C -0.3423(7) 0.3402(6) 0.2522(6) 0.061(3) Uani 1 1 d .
H1 H -0.3883 0.3692 0.2411 0.073 Uiso 1 1 calc R
O2 O -0.0788(4) 0.0490(4) 0.4427(4) 0.0531(19) Uani 1 1 d .
N2 N -0.3155(4) 0.2098(4) 0.4181(4) 0.0417(17) Uani 1 1 d .
C2 C -0.2898(8) 0.3448(6) 0.2122(6) 0.062(3) Uani 1 1 d .
H2 H -0.3003 0.3748 0.1728 0.075 Uiso 1 1 calc R
O3 O -0.0893(4) 0.0329(4) 0.2816(3) 0.0480(16) Uani 1 1 d .
C19 C -0.4282(6) 0.0359(7) 0.3467(6) 0.057(3) Uani 1 1 d D
H19 H -0.4607 0.0711 0.3188 0.069 Uiso 1 1 calc RD
C3 C -0.2210(8) 0.3041(6) 0.2315(6) 0.059(3) Uani 1 1 d .
H3 H -0.1834 0.3076 0.2058 0.071 Uiso 1 1 calc R
N4 N -0.3761(4) 0.0954(5) 0.2339(4) 0.0433(18) Uani 1 1 d .
O4 O 0.1139(4) -0.0108(4) 0.4652(3) 0.0457(16) Uani 1 1 d .
C4 C -0.2067(7) 0.2571(6) 0.2897(5) 0.052(2) Uani 1 1 d .
H4 H -0.1598 0.2297 0.3026 0.062 Uiso 1 1 calc R
C5 C -0.2618(6) 0.2519(5) 0.3274(5) 0.0405(19) Uani 1 1 d .
O5 O -0.0244(5) 0.1680(4) 0.3483(4) 0.0607(19) Uani 1 1 d .
N5 N 0.0275(6) 0.1961(5) 0.3989(5) 0.060(2) Uani 1 1 d .
N6 N 0.0161(4) -0.1227(4) 0.3631(4) 0.0420(18) Uani 1 1 d .
C6 C -0.2575(5) 0.2031(5) 0.3878(4) 0.0368(18) Uani 1 1 d .
O6 O 0.0697(5) 0.1506(5) 0.4419(4) 0.065(2) Uani 1 1 d .
C7 C -0.1944(5) 0.1521(5) 0.4107(4) 0.0356(18) Uani 1 1 d .
H7 H -0.1533 0.1505 0.3887 0.043 Uiso 1 1 calc R
O7 O 0.0383(8) 0.2641(5) 0.4061(7) 0.120(4) Uani 1 1 d .
O8 O 0.0506(5) -0.0795(5) 0.3297(4) 0.065(2) Uani 1 1 d .
C8 C -0.1930(5) 0.1051(5) 0.4646(4) 0.0323(16) Uani 1 1 d .
C9 C -0.2538(5) 0.1111(5) 0.5005(4) 0.0352(17) Uani 1 1 d .
O9 O -0.0298(5) -0.0956(5) 0.3929(4) 0.068(2) Uani 1 1 d .
C10 C -0.2601(5) 0.0677(6) 0.5581(5) 0.044(2) Uani 1 1 d .
H10 H -0.2216 0.0318 0.5759 0.053 Uiso 1 1 calc R
O10 O 0.0285(6) -0.1912(5) 0.3615(6) 0.096(3) Uani 1 1 d .
C11 C -0.3219(6) 0.0777(6) 0.5881(5) 0.051(2) Uani 1 1 d .
H11 H -0.3248 0.0486 0.6261 0.061 Uiso 1 1 calc R
C12 C -0.3812(6) 0.1317(6) 0.5620(5) 0.049(2) Uani 1 1 d .
H12 H -0.4228 0.1382 0.5829 0.059 Uiso 1 1 calc R
C13 C -0.3777(5) 0.1742(6) 0.5065(5) 0.047(2) Uani 1 1 d .
H13 H -0.4169 0.2100 0.4900 0.057 Uiso 1 1 calc R
C14 C -0.3153(5) 0.1649(5) 0.4734(4) 0.0364(18) Uani 1 1 d .
C15 C -0.1227(5) 0.0509(5) 0.4834(4) 0.0347(18) Uani 1 1 d .
C18 C -0.4518(8) 0.0011(8) 0.4008(7) 0.075(4) Uani 1 1 d .
H18 H -0.5003 0.0131 0.4097 0.090 Uiso 1 1 calc R
C17 C -0.4025(8) -0.0511(7) 0.4408(7) 0.073(4) Uani 1 1 d .
H17 H -0.4173 -0.0755 0.4768 0.087 Uiso 1 1 calc R
C16 C -0.3305(8) -0.0665(7) 0.4261(7) 0.072(4) Uani 1 1 d .
H16 H -0.2968 -0.1010 0.4540 0.086 Uiso 1 1 calc R
N3 N -0.3068(6) -0.0347(5) 0.3744(5) 0.057(2) Uani 1 1 d .
C20 C -0.3555(6) 0.0168(5) 0.3354(5) 0.043(2) Uani 1 1 d .
C21 C -0.3258(5) 0.0524(5) 0.2795(5) 0.0382(19) Uani 1 1 d .
C22 C -0.2466(5) 0.0412(5) 0.2765(4) 0.0367(18) Uani 1 1 d .
H22 H -0.2127 0.0126 0.3105 0.044 Uiso 1 1 calc R
C23 C -0.2190(5) 0.0720(5) 0.2244(4) 0.0341(17) Uani 1 1 d .
C24 C -0.2718(5) 0.1176(5) 0.1735(4) 0.0362(18) Uani 1 1 d .
C25 C -0.2526(6) 0.1552(6) 0.1167(5) 0.045(2) Uani 1 1 d .
H25 H -0.2029 0.1483 0.1083 0.054 Uiso 1 1 calc R
C26 C -0.3067(7) 0.2010(6) 0.0747(5) 0.055(3) Uani 1 1 d .
H26 H -0.2927 0.2257 0.0384 0.066 Uiso 1 1 calc R
C27 C -0.3831(6) 0.2119(7) 0.0847(6) 0.058(3) Uani 1 1 d .
H27 H -0.4189 0.2436 0.0555 0.070 Uiso 1 1 calc R
C28 C -0.4038(6) 0.1759(6) 0.1369(5) 0.052(2) Uani 1 1 d .
H28 H -0.4546 0.1825 0.1431 0.062 Uiso 1 1 calc R
C29 C -0.3497(5) 0.1283(5) 0.1823(5) 0.0389(19) Uani 1 1 d .
C30 C -0.1337(5) 0.0570(5) 0.2251(4) 0.0362(18) 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
_geom_angle_site_symmetry_1
O2 Tb1 O3 89.9(3) .
O2 Tb1 O1 159.5(3) .
O3 Tb1 O1 97.5(2) .
O2 Tb1 O4 97.5(2) .
O3 Tb1 O4 156.0(3) .
O1 Tb1 O4 83.5(2) .
O2 Tb1 O5 83.5(2) .
O3 Tb1 O5 74.1(3) .
O1 Tb1 O5 80.2(3) .
O4 Tb1 O5 129.3(3) .
O2 Tb1 O6 83.8(3) .
O3 Tb1 O6 126.7(3) .
O1 Tb1 O6 76.5(3) .
O4 Tb1 O6 77.0(3) .
O5 Tb1 O6 52.6(3) .
O2 Tb1 O8 127.4(3) .
O3 Tb1 O8 82.1(3) .
O1 Tb1 O8 72.7(3) .
O4 Tb1 O8 75.3(3) .
O5 Tb1 O8 141.0(3) .
O6 Tb1 O8 140.3(3) .
O2 Tb1 O9 76.8(3) .
O3 Tb1 O9 83.6(3) .
O1 Tb1 O9 122.9(3) .
O4 Tb1 O9 76.0(3) .
O5 Tb1 O9 150.2(3) .
O6 Tb1 O9 144.1(3) .
O8 Tb1 O9 50.7(3) .
O2 Tb1 N6 101.7(3) .
O3 Tb1 N6 85.0(2) .
O1 Tb1 N6 98.0(3) .
O4 Tb1 N6 71.2(2) .
O5 Tb1 N6 158.5(3) .
O6 Tb1 N6 148.1(2) .
O8 Tb1 N6 26.1(2) .
O9 Tb1 N6 24.9(2) .
O2 Tb1 N5 83.6(3) .
O3 Tb1 N5 100.4(3) .
O1 Tb1 N5 76.3(3) .
O4 Tb1 N5 103.0(3) .
O5 Tb1 N5 26.3(3) .
O6 Tb1 N5 26.3(3) .
O8 Tb1 N5 148.9(3) .
O9 Tb1 N5 160.0(3) .
N6 Tb1 N5 172.5(3) .
C30 O1 Tb1 141.9(6) 2
C5 N1 C1 122.2(9) .
N1 C1 C2 121.0(11) .
C15 O2 Tb1 173.0(6) .
C6 N2 C14 118.5(7) .
C1 C2 C3 118.2(10) .
C30 O3 Tb1 156.6(6) .
C20 C19 C18 118.6(11) .
C2 C3 C4 120.6(11) .
C21 N4 C29 118.4(8) .
C15 O4 Tb1 138.3(6) 5_556
C5 C4 C3 119.8(10) .
N1 C5 C4 118.2(9) .
N1 C5 C6 115.2(8) .
C4 C5 C6 126.6(9) .
N5 O5 Tb1 95.3(6) .
O7 N5 O6 120.2(12) .
O7 N5 O5 122.4(11) .
O6 N5 O5 117.4(9) .
O7 N5 Tb1 176.5(10) .
O6 N5 Tb1 59.1(5) .
O5 N5 Tb1 58.4(5) .
O9 N6 O10 123.0(10) .
O9 N6 O8 118.5(8) .
O10 N6 O8 118.4(9) .
O9 N6 Tb1 60.4(5) .
O10 N6 Tb1 171.7(7) .
O8 N6 Tb1 59.2(4) .
N2 C6 C7 122.6(8) .
N2 C6 C5 116.1(8) .
C7 C6 C5 121.3(8) .
N5 O6 Tb1 94.6(6) .
C8 C7 C6 120.7(8) .
N6 O8 Tb1 94.7(5) .
C7 C8 C9 119.1(8) .
C7 C8 C15 115.9(7) .
C9 C8 C15 125.0(7) .
C10 C9 C8 126.2(8) .
C10 C9 C14 117.8(8) .
C8 C9 C14 116.0(8) .
N6 O9 Tb1 94.7(6) .
C11 C10 C9 121.2(9) .
C10 C11 C12 120.5(10) .
C13 C12 C11 120.2(9) .
C12 C13 C14 120.9(9) .
N2 C14 C13 117.7(8) .
N2 C14 C9 123.0(8) .
C13 C14 C9 119.2(8) .
O4 C15 O2 124.1(8) 5_556
O4 C15 C8 119.8(7) 5_556
O2 C15 C8 116.1(7) .
C17 C18 C19 119.2(12) .
C18 C17 C16 118.4(11) .
N3 C16 C17 123.6(12) .
C16 N3 C20 117.7(10) .
N3 C20 C19 122.5(9) .
N3 C20 C21 115.8(8) .
C19 C20 C21 121.7(9) .
N4 C21 C22 122.2(8) .
N4 C21 C20 117.7(8) .
C22 C21 C20 120.0(8) .
C23 C22 C21 120.7(8) .
C22 C23 C24 118.7(8) .
C22 C23 C30 117.2(8) .
C24 C23 C30 124.1(8) .
C29 C24 C23 116.6(8) .
C29 C24 C25 117.2(8) .
C23 C24 C25 126.2(8) .
C26 C25 C24 120.4(9) .
C25 C26 C27 121.7(10) .
C28 C27 C26 119.4(9) .
C27 C28 C29 121.1(9) .
N4 C29 C28 116.6(8) .
N4 C29 C24 123.3(8) .
C28 C29 C24 120.1(8) .
O1 C30 O3 123.9(8) 2
O1 C30 C23 119.6(8) 2
O3 C30 C23 116.5(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2 2.257(6) .
Tb1 O3 2.262(6) .
Tb1 O1 2.297(6) .
Tb1 O4 2.315(6) .
Tb1 O5 2.446(7) .
Tb1 O6 2.464(8) .
Tb1 O8 2.466(8) .
Tb1 O9 2.496(8) .
Tb1 N6 2.861(7) .
Tb1 N5 2.861(10) .
O1 C30 1.236(10) 2
N1 C5 1.359(12) .
N1 C1 1.352(13) .
C1 C2 1.359(17) .
O2 C15 1.249(10) .
N2 C6 1.306(11) .
N2 C14 1.363(11) .
C2 C3 1.369(16) .
O3 C30 1.270(10) .
C19 C20 1.383(14) .
C19 C18 1.394(15) .
C3 C4 1.402(14) .
N4 C21 1.333(11) .
N4 C29 1.361(11) .
O4 C15 1.228(10) 5_556
C4 C5 1.363(14) .
C5 C6 1.473(12) .
O5 N5 1.275(12) .
N5 O7 1.226(13) .
N5 O6 1.270(12) .
N6 O9 1.210(11) .
N6 O10 1.238(11) .
N6 O8 1.263(11) .
C6 C7 1.409(12) .
C7 C8 1.358(11) .
C8 C9 1.423(11) .
C8 C15 1.527(11) .
C9 C10 1.412(12) .
C9 C14 1.436(12) .
C10 C11 1.368(12) .
C11 C12 1.411(14) .
C12 C13 1.355(14) .
C13 C14 1.417(12) .
C15 O4 1.228(10) 5_556
C18 C17 1.375(19) .
C17 C16 1.384(17) .
C16 N3 1.333(13) .
N3 C20 1.353(13) .
C20 C21 1.485(12) .
C21 C22 1.409(12) .
C22 C23 1.367(12) .
C23 C24 1.437(12) .
C23 C30 1.504(11) .
C24 C29 1.424(12) .
C24 C25 1.428(12) .
C25 C26 1.362(13) .
C26 C27 1.406(15) .
C27 C28 1.348(15) .
C28 C29 1.413(13) .
C30 O1 1.236(10) 2
