#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/21/7222124.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_7222124
loop_
_publ_author_name
'Feng, Xun'
'Li, Rongfang'
'Wang, Liya'
'Ng, Seik Weng'
'Qin, Guozhan'
'Ma, Lufang'
_publ_section_title
;
 A series of homonuclear lanthanide coordination polymers based on a
 fluorescent conjugated ligand: syntheses, luminescence and sensor for
 pollutant chromate anion
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              7878
_journal_paper_doi               10.1039/C5CE01454A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C21 H7 N O8 Tb'
_chemical_formula_weight         560.20
_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
;
2015-07-13 deposited with the CCDC.
2015-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.72(4)
_cell_length_b                   12.11(2)
_cell_length_c                   9.324(19)
_cell_measurement_reflns_used    231
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.43
_cell_measurement_theta_min      2.51
_cell_volume                     1836(6)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area 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  0.1187
_diffrn_reflns_av_sigmaI/netI    0.2015
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3737
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.905
_exptl_absorpt_correction_T_max  0.6733
_exptl_absorpt_correction_T_min  0.4670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.492
_refine_diff_density_min         -2.169
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1653
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0812
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                1064
_reflns_number_total             1653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01454a2.cif
_cod_data_source_block           bbb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7222120--7222125.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7222124
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
_atom_site_disorder_group
C11 C 0.5376(8) 0.5421(13) 0.3181(18) 0.043(4) Uani 0.50 1 d P 1
H11 H 0.5612 0.4756 0.3640 0.052 Uiso 0.50 1 calc PR 1
N1 N 0.5376(8) 0.5421(13) 0.3181(18) 0.043(4) Uani 0.50 1 d P 2
Tb1 Tb 0.5000 0.86785(10) 0.7500 0.0288(4) Uani 1 2 d S .
O1 O 0.5421(6) 0.7093(10) 0.6345(14) 0.055(3) Uani 1 1 d . .
O2 O 0.6385(9) 0.8031(15) 0.792(2) 0.116(7) Uani 1 1 d . .
O3 O 0.9151(6) 0.6201(9) 0.9826(13) 0.043(3) Uani 1 1 d . .
O4 O 0.9424(7) 0.5171(10) 0.8171(13) 0.052(3) Uani 1 1 d . .
C1 C 0.6568(9) 0.6229(14) 0.5107(18) 0.041(4) Uani 1 1 d . .
C2 C 0.6766(9) 0.6721(12) 0.6529(18) 0.030(4) Uani 1 1 d U .
C3 C 0.7558(8) 0.6557(11) 0.7663(16) 0.028(3) Uani 1 1 d U .
H3 H 0.7699 0.6846 0.8661 0.033 Uiso 1 1 calc R .
C4 C 0.8135(8) 0.5969(12) 0.7319(16) 0.028(3) Uani 1 1 d U .
C5 C 0.7915(9) 0.5560(13) 0.5865(18) 0.037(4) Uani 1 1 d U .
H5 H 0.8296 0.5155 0.5627 0.044 Uiso 1 1 calc R .
C6 C 0.7153(9) 0.5723(15) 0.4740(19) 0.046(5) Uani 1 1 d . .
H6 H 0.7030 0.5490 0.3722 0.056 Uiso 1 1 calc R .
C7 C 0.6164(8) 0.7350(14) 0.6964(19) 0.032(4) Uani 1 1 d . .
C8 C 0.8952(9) 0.5761(13) 0.8536(18) 0.030(3) Uani 1 1 d U .
C9 C 0.5736(8) 0.6362(15) 0.3787(17) 0.033(4) Uani 1 1 d . .
C10 C 0.5350(9) 0.7349(14) 0.3135(18) 0.039(4) 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
_geom_angle_site_symmetry_3
C9 C11 C11 120.1(9) . 2_655
C9 C11 H11 119.9 . .
C11 C11 H11 119.9 2_655 .
O4 Tb1 O4 75.2(6) 4_656 3_455
O4 Tb1 O3 94.3(4) 4_656 7_667
O4 Tb1 O3 80.0(4) 3_455 7_667
O4 Tb1 O3 80.0(4) 4_656 8_465
O4 Tb1 O3 94.3(4) 3_455 8_465
O3 Tb1 O3 172.9(6) 7_667 8_465
O4 Tb1 O2 137.5(5) 4_656 2_656
O4 Tb1 O2 76.6(6) 3_455 2_656
O3 Tb1 O2 111.5(5) 7_667 2_656
O3 Tb1 O2 70.9(5) 8_465 2_656
O4 Tb1 O2 76.6(6) 4_656 .
O4 Tb1 O2 137.5(5) 3_455 .
O3 Tb1 O2 70.9(5) 7_667 .
O3 Tb1 O2 111.5(5) 8_465 .
O2 Tb1 O2 142.8(9) 2_656 .
O4 Tb1 O1 104.6(4) 4_656 .
O4 Tb1 O1 170.2(4) 3_455 .
O3 Tb1 O1 109.6(4) 7_667 .
O3 Tb1 O1 76.2(4) 8_465 .
O2 Tb1 O1 98.0(6) 2_656 .
O2 Tb1 O1 50.3(4) . .
O4 Tb1 O1 170.2(4) 4_656 2_656
O4 Tb1 O1 104.6(4) 3_455 2_656
O3 Tb1 O1 76.2(4) 7_667 2_656
O3 Tb1 O1 109.6(4) 8_465 2_656
O2 Tb1 O1 50.3(4) 2_656 2_656
O2 Tb1 O1 98.0(6) . 2_656
O1 Tb1 O1 77.3(6) . 2_656
O4 Tb1 C7 160.2(5) 4_656 2_656
O4 Tb1 C7 88.0(5) 3_455 2_656
O3 Tb1 C7 93.0(4) 7_667 2_656
O3 Tb1 C7 91.1(4) 8_465 2_656
O2 Tb1 C7 24.3(4) 2_656 2_656
O2 Tb1 C7 123.1(6) . 2_656
O1 Tb1 C7 90.2(4) . 2_656
O1 Tb1 C7 26.3(4) 2_656 2_656
O4 Tb1 C7 88.0(5) 4_656 .
O4 Tb1 C7 160.2(5) 3_455 .
O3 Tb1 C7 91.1(4) 7_667 .
O3 Tb1 C7 93.0(4) 8_465 .
O2 Tb1 C7 123.1(6) 2_656 .
O2 Tb1 C7 24.3(4) . .
O1 Tb1 C7 26.3(4) . .
O1 Tb1 C7 90.2(4) 2_656 .
C7 Tb1 C7 110.2(7) 2_656 .
C7 O1 Tb1 92.9(10) . .
C7 O2 Tb1 95.4(11) . .
C8 O3 Tb1 151.3(10) . 7_667
C8 O4 Tb1 161.9(11) . 3_545
C6 C1 C2 120.9(15) . .
C6 C1 C9 116.0(14) . .
C2 C1 C9 122.5(13) . .
C1 C2 C3 117.8(12) . .
C1 C2 C7 123.4(14) . .
C3 C2 C7 118.6(13) . .
C4 C3 C2 120.7(13) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 118.5(14) . .
C5 C4 C8 121.2(12) . .
C3 C4 C8 120.2(13) . .
C4 C5 C6 121.8(13) . .
C4 C5 H5 119.1 . .
C6 C5 H5 119.1 . .
C5 C6 C1 119.7(15) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
O2 C7 O1 120.2(14) . .
O2 C7 C2 120.8(14) . .
O1 C7 C2 118.9(15) . .
O2 C7 Tb1 60.3(8) . .
O1 C7 Tb1 60.8(8) . .
C2 C7 Tb1 173.8(11) . .
O3 C8 O4 123.4(14) . .
O3 C8 C4 119.6(12) . .
O4 C8 C4 116.9(13) . .
C11 C9 C10 119.0(14) . .
C11 C9 C1 114.0(16) . .
C10 C9 C1 126.9(16) . .
C10 C10 C9 120.7(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 C9 1.32(2) .
C11 C11 1.43(3) 2_655
C11 H11 0.9300 .
Tb1 O4 2.282(11) 4_656
Tb1 O4 2.282(11) 3_455
Tb1 O3 2.350(12) 7_667
Tb1 O3 2.350(12) 8_465
Tb1 O2 2.455(13) 2_656
Tb1 O2 2.455(13) .
Tb1 O1 2.458(12) .
Tb1 O1 2.458(12) 2_656
Tb1 C7 2.813(14) 2_656
Tb1 C7 2.813(14) .
O1 C7 1.249(17) .
O2 C7 1.161(19) .
O3 C8 1.232(17) .
O3 Tb1 2.350(12) 7_667
O4 C8 1.246(15) .
O4 Tb1 2.282(11) 3_545
C1 C6 1.359(19) .
C1 C2 1.37(2) .
C1 C9 1.51(2) .
C2 C3 1.40(2) .
C2 C7 1.492(17) .
C3 C4 1.384(17) .
C3 H3 0.9300 .
C4 C5 1.35(2) .
C4 C8 1.46(2) .
C5 C6 1.36(2) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C9 C10 1.39(2) .
C10 C10 1.33(3) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 Tb1 O1 C7 52.6(10) 4_656 .
O4 Tb1 O1 C7 140(2) 3_455 .
O3 Tb1 O1 C7 -47.5(10) 7_667 .
O3 Tb1 O1 C7 128.2(10) 8_465 .
O2 Tb1 O1 C7 -163.7(10) 2_656 .
O2 Tb1 O1 C7 -5.7(10) . .
O1 Tb1 O1 C7 -117.6(11) 2_656 .
C7 Tb1 O1 C7 -140.7(9) 2_656 .
O4 Tb1 O2 C7 -116.1(15) 4_656 .
O4 Tb1 O2 C7 -165.8(11) 3_455 .
O3 Tb1 O2 C7 144.5(15) 7_667 .
O3 Tb1 O2 C7 -42.6(16) 8_465 .
O2 Tb1 O2 C7 43.8(13) 2_656 .
O1 Tb1 O2 C7 6.1(11) . .
O1 Tb1 O2 C7 72.2(15) 2_656 .
C7 Tb1 O2 C7 63.7(18) 2_656 .
C6 C1 C2 C3 -9(2) . .
C9 C1 C2 C3 -179.1(15) . .
C6 C1 C2 C7 176.0(16) . .
C9 C1 C2 C7 6(3) . .
C1 C2 C3 C4 4(2) . .
C7 C2 C3 C4 179.3(13) . .
C2 C3 C4 C5 0(2) . .
C2 C3 C4 C8 -177.3(14) . .
C3 C4 C5 C6 1(3) . .
C8 C4 C5 C6 178.2(16) . .
C4 C5 C6 C1 -6(3) . .
C2 C1 C6 C5 10(3) . .
C9 C1 C6 C5 -179.2(16) . .
Tb1 O2 C7 O1 -11(2) . .
Tb1 O2 C7 C2 173.0(13) . .
Tb1 O1 C7 O2 11(2) . .
Tb1 O1 C7 C2 -172.9(12) . .
C1 C2 C7 O2 -155(2) . .
C3 C2 C7 O2 30(3) . .
C1 C2 C7 O1 29(2) . .
C3 C2 C7 O1 -146.6(15) . .
C1 C2 C7 Tb1 -56(11) . .
C3 C2 C7 Tb1 128(10) . .
O4 Tb1 C7 O2 61.0(15) 4_656 .
O4 Tb1 C7 O2 29(2) 3_455 .
O3 Tb1 C7 O2 -33.3(15) 7_667 .
O3 Tb1 C7 O2 140.9(15) 8_465 .
O2 Tb1 C7 O2 -150.0(12) 2_656 .
O1 Tb1 C7 O2 -169(2) . .
O1 Tb1 C7 O2 -109.4(15) 2_656 .
C7 Tb1 C7 O2 -126.8(15) 2_656 .
O4 Tb1 C7 O1 -129.7(10) 4_656 .
O4 Tb1 C7 O1 -161.3(11) 3_455 .
O3 Tb1 C7 O1 136.0(10) 7_667 .
O3 Tb1 C7 O1 -49.8(10) 8_465 .
O2 Tb1 C7 O1 19.3(12) 2_656 .
O2 Tb1 C7 O1 169(2) . .
O1 Tb1 C7 O1 59.9(11) 2_656 .
C7 Tb1 C7 O1 42.4(8) 2_656 .
O4 Tb1 C7 C2 -41(11) 4_656 .
O4 Tb1 C7 C2 -73(11) 3_455 .
O3 Tb1 C7 C2 -135(11) 7_667 .
O3 Tb1 C7 C2 39(11) 8_465 .
O2 Tb1 C7 C2 108(11) 2_656 .
O2 Tb1 C7 C2 -102(11) . .
O1 Tb1 C7 C2 89(11) . .
O1 Tb1 C7 C2 149(11) 2_656 .
C7 Tb1 C7 C2 131(11) 2_656 .
Tb1 O3 C8 O4 -21(3) 7_667 .
Tb1 O3 C8 C4 162.3(14) 7_667 .
Tb1 O4 C8 O3 113(3) 3_545 .
Tb1 O4 C8 C4 -70(4) 3_545 .
C5 C4 C8 O3 175.6(15) . .
C3 C4 C8 O3 -7(2) . .
C5 C4 C8 O4 -1(2) . .
C3 C4 C8 O4 175.9(14) . .
C11 C11 C9 C10 4(2) 2_655 .
C11 C11 C9 C1 -173.6(16) 2_655 .
C6 C1 C9 C11 62(2) . .
C2 C1 C9 C11 -127.5(17) . .
C6 C1 C9 C10 -115.2(18) . .
C2 C1 C9 C10 56(2) . .
C11 C9 C10 C10 -4(2) . 2_655
C1 C9 C10 C10 173.0(16) . 2_655
