#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:29:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180476 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/45/7214523.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_7214523
loop_
_publ_author_name
'Huang, Yihui'
'Zhu, Qilong'
'Sheng, Tianlu'
'Hu, Shengmin'
'Fu, Ruibiao'
'Shen, Chaojun'
'Tan, Chunhong'
'Wen, Yuehong'
'Bai, Songyan'
'Wu, Xintao'
_publ_section_title
;
 Lanthanide coordination polymers assembled from triazine-based flexible
 polycarboxylate ligands and their luminescent properties
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3560
_journal_paper_doi               10.1039/c3ce27020c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C13 H25 N6 O13 Tb'
_chemical_formula_weight         632.31
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.214(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.507(9)
_cell_length_b                   16.630(7)
_cell_length_c                   14.456(6)
_cell_measurement_reflns_used    6196
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.0997
_cell_volume                     4531(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      150(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17596
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    3.197
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
RIGAKU/MSC(2004), CrystalClear Version 1.3.6,
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX77381-5209, USA
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0631
_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)+(0.0965P)²+43.4247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1687
_refine_ls_wR_factor_ref         0.1838
_reflns_number_gt                4215
_reflns_number_total             5173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27020c.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7214523
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 0.817256(19) -0.20862(2) 0.94796(3) 0.0227(2) Uani 1 1 d .
C1 C 0.8655(4) 0.2424(5) 0.6596(6) 0.0227(16) Uani 1 1 d .
C2 C 0.9192(6) 0.3283(7) 0.8155(8) 0.041(2) Uani 1 1 d .
H2A H 0.9350 0.3287 0.8875 0.061 Uiso 1 1 calc R
H2B H 0.8818 0.3669 0.7869 0.061 Uiso 1 1 calc R
H2C H 0.9581 0.3419 0.7973 0.061 Uiso 1 1 calc R
C3 C 1.0692(7) -0.2154(8) 0.9343(15) 0.076(5) Uani 1 1 d .
H3A H 1.1011 -0.2009 0.9031 0.114 Uiso 1 1 calc R
H3B H 1.0567 -0.2712 0.9217 0.114 Uiso 1 1 calc R
H3C H 1.0919 -0.2065 1.0055 0.114 Uiso 1 1 calc R
C4 C 0.9477(5) -0.1820(7) 0.9328(8) 0.035(2) Uani 1 1 d .
C5 C 0.7806(5) -0.1466(5) 0.7542(7) 0.0288(19) Uani 1 1 d .
C6 C 0.7360(4) 0.1013(5) 0.5673(6) 0.0265(18) Uani 1 1 d .
C7 C 0.8923(5) 0.2465(6) 0.7763(7) 0.031(2) Uani 1 1 d .
H7A H 0.8519 0.2348 0.7943 0.037 Uiso 1 1 calc R
C8 C 1.0030(6) -0.1646(7) 0.8911(10) 0.047(3) Uani 1 1 d .
H8A H 0.9809 -0.1783 0.8194 0.057 Uiso 1 1 calc R
C9 C 0.7823(5) -0.1080(6) 0.6569(7) 0.033(2) Uani 1 1 d .
H9A H 0.8191 -0.1339 0.6412 0.040 Uiso 1 1 calc R
H9B H 0.7373 -0.1178 0.6013 0.040 Uiso 1 1 calc R
C10 C 0.7362(4) 0.0320(6) 0.6368(7) 0.0296(19) Uani 1 1 d .
H10A H 0.7338 0.0546 0.6973 0.036 Uiso 1 1 calc R
H10B H 0.6933 0.0007 0.6036 0.036 Uiso 1 1 calc R
C11 C 0.9308(4) 0.1072(6) 0.8059(6) 0.0272(18) Uani 1 1 d .
C12 C 0.9702(4) -0.0254(6) 0.8408(7) 0.0294(19) Uani 1 1 d .
C13 C 0.8593(4) 0.0050(6) 0.7296(6) 0.0270(18) Uani 1 1 d .
N1 N 0.9847(4) 0.0545(5) 0.8569(6) 0.0296(17) Uani 1 1 d .
H1A H 1.0257 0.0713 0.8971 0.036 Uiso 1 1 calc R
N2 N 0.9087(4) -0.0533(5) 0.7739(6) 0.0288(16) Uani 1 1 d .
N3 N 0.8682(4) 0.0840(5) 0.7444(5) 0.0268(16) Uani 1 1 d .
N4 N 0.9462(4) 0.1851(5) 0.8230(6) 0.0304(17) Uani 1 1 d .
H4A H 0.9885 0.1993 0.8620 0.036 Uiso 1 1 calc R
N5 N 1.0199(4) -0.0792(5) 0.8950(7) 0.037(2) Uani 1 1 d .
H5A H 1.0619 -0.0629 0.9322 0.044 Uiso 1 1 calc R
N6 N 0.7957(4) -0.0216(5) 0.6663(6) 0.0276(16) Uani 1 1 d .
O1 O 0.9070(3) 0.2210(4) 0.6202(5) 0.0260(13) Uani 1 1 d .
O2 O 0.8032(3) 0.2621(4) 0.6076(4) 0.0237(12) Uani 1 1 d .
O3 O 0.9252(3) -0.2532(4) 0.9267(6) 0.0392(16) Uani 1 1 d .
O4 O 0.9211(3) -0.1261(4) 0.9686(5) 0.0324(14) Uani 1 1 d .
O5 O 0.7737(3) -0.1010(4) 0.8210(4) 0.0272(13) Uani 1 1 d .
O6 O 0.7901(4) -0.2207(4) 0.7666(5) 0.0385(17) Uani 1 1 d .
O7 O 0.6906(3) 0.1540(4) 0.5611(5) 0.0304(14) Uani 1 1 d .
O8 O 0.7784(3) 0.1027(4) 0.5245(4) 0.0263(13) Uani 1 1 d .
O11W O 0.7639(6) -0.3449(7) 0.6183(8) 0.080(3) Uani 1 1 d .
O12W O 0.6556(6) 0.0142(7) 0.8240(10) 0.096(4) Uani 1 1 d .
O13W O 0.9382(6) -0.4208(8) 0.8828(13) 0.122(6) Uani 1 1 d .
O14W O 1.1520(4) -0.0423(5) 1.0436(7) 0.065(3) Uani 1 1 d .
O15W O 0.5762(7) -0.0116(14) 0.4443(12) 0.163(8) 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
O7 Tb1 O2 74.4(2) 4_646 4_646
O7 Tb1 O8 137.4(2) 4_646 6_556
O2 Tb1 O8 79.1(2) 4_646 6_556
O7 Tb1 O4 127.1(2) 4_646 .
O2 Tb1 O4 155.8(2) 4_646 .
O8 Tb1 O4 87.9(2) 6_556 .
O7 Tb1 O1 89.0(2) 4_646 6_556
O2 Tb1 O1 127.0(2) 4_646 6_556
O8 Tb1 O1 81.1(2) 6_556 6_556
O4 Tb1 O1 69.8(2) . 6_556
O7 Tb1 O6 82.9(2) 4_646 .
O2 Tb1 O6 81.5(2) 4_646 .
O8 Tb1 O6 125.3(2) 6_556 .
O4 Tb1 O6 89.8(2) . .
O1 Tb1 O6 146.9(2) 6_556 .
O7 Tb1 O5 133.2(2) 4_646 .
O2 Tb1 O5 82.6(2) 4_646 .
O8 Tb1 O5 73.7(2) 6_556 .
O4 Tb1 O5 74.1(2) . .
O1 Tb1 O5 136.3(2) 6_556 .
O6 Tb1 O5 53.4(2) . .
O7 Tb1 O3 74.9(2) 4_646 .
O2 Tb1 O3 141.0(2) 4_646 .
O8 Tb1 O3 139.7(2) 6_556 .
O4 Tb1 O3 53.4(2) . .
O1 Tb1 O3 75.5(2) 6_556 .
O6 Tb1 O3 71.4(3) . .
O5 Tb1 O3 101.8(2) . .
O7 Tb1 O2 71.2(2) 4_646 6_556
O2 Tb1 O2 76.1(2) 4_646 6_556
O8 Tb1 O2 70.4(2) 6_556 6_556
O4 Tb1 O2 118.69(19) . 6_556
O1 Tb1 O2 50.97(18) 6_556 6_556
O6 Tb1 O2 149.4(2) . 6_556
O5 Tb1 O2 141.01(19) . 6_556
O3 Tb1 O2 115.3(2) . 6_556
O7 Tb1 C5 109.0(2) 4_646 .
O2 Tb1 C5 84.4(2) 4_646 .
O8 Tb1 C5 100.7(2) 6_556 .
O4 Tb1 C5 78.0(2) . .
O1 Tb1 C5 147.8(2) 6_556 .
O6 Tb1 C5 26.5(2) . .
O5 Tb1 C5 27.2(2) . .
O3 Tb1 C5 83.5(2) . .
O2 Tb1 C5 159.7(2) 6_556 .
O7 Tb1 C4 101.6(3) 4_646 .
O2 Tb1 C4 157.1(3) 4_646 .
O8 Tb1 C4 115.1(3) 6_556 .
O4 Tb1 C4 27.3(3) . .
O1 Tb1 C4 74.6(2) 6_556 .
O6 Tb1 C4 75.6(3) . .
O5 Tb1 C4 84.5(2) . .
O3 Tb1 C4 26.7(3) . .
O2 Tb1 C4 124.6(2) 6_556 .
C5 Tb1 C4 75.6(3) . .
O7 Tb1 C1 81.5(2) 4_646 6_556
O2 Tb1 C1 101.5(2) 4_646 6_556
O8 Tb1 C1 71.8(2) 6_556 6_556
O4 Tb1 C1 93.6(2) . 6_556
O1 Tb1 C1 25.6(2) 6_556 6_556
O6 Tb1 C1 162.7(2) . 6_556
O5 Tb1 C1 143.7(2) . 6_556
O3 Tb1 C1 97.2(2) . 6_556
O2 Tb1 C1 25.6(2) 6_556 6_556
C5 Tb1 C1 169.1(3) . 6_556
C4 Tb1 C1 100.1(3) . 6_556
O2 C1 O1 121.4(8) . .
O2 C1 C7 119.0(7) . .
O1 C1 C7 119.6(7) . .
O2 C1 Tb1 64.4(4) . 6
O1 C1 Tb1 57.9(4) . 6
C7 C1 Tb1 171.3(6) . 6
C7 C2 H2A 109.5 . .
C7 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C7 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C8 C3 H3A 109.5 . .
C8 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C8 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O3 C4 O4 120.4(8) . .
O3 C4 C8 117.7(10) . .
O4 C4 C8 121.8(9) . .
O3 C4 Tb1 61.6(5) . .
O4 C4 Tb1 60.9(5) . .
C8 C4 Tb1 162.3(7) . .
O6 C5 O5 122.2(8) . .
O6 C5 C9 118.6(8) . .
O5 C5 C9 119.1(8) . .
O6 C5 Tb1 61.7(5) . .
O5 C5 Tb1 61.8(4) . .
C9 C5 Tb1 164.4(6) . .
O8 C6 O7 126.3(8) . .
O8 C6 C10 121.2(8) . .
O7 C6 C10 112.4(8) . .
N4 C7 C2 111.2(8) . .
N4 C7 C1 110.5(7) . .
C2 C7 C1 111.8(8) . .
N4 C7 H7A 107.7 . .
C2 C7 H7A 107.7 . .
C1 C7 H7A 107.7 . .
N5 C8 C4 112.1(9) . .
N5 C8 C3 111.6(10) . .
C4 C8 C3 115.0(10) . .
N5 C8 H8A 105.8 . .
C4 C8 H8A 105.8 . .
C3 C8 H8A 105.8 . .
N6 C9 C5 113.1(8) . .
N6 C9 H9A 109.0 . .
C5 C9 H9A 109.0 . .
N6 C9 H9B 109.0 . .
C5 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
N6 C10 C6 116.4(7) . .
N6 C10 H10A 108.2 . .
C6 C10 H10A 108.2 . .
N6 C10 H10B 108.2 . .
C6 C10 H10B 108.2 . .
H10A C10 H10B 107.3 . .
N3 C11 N4 120.9(8) . .
N3 C11 N1 123.1(8) . .
N4 C11 N1 115.9(8) . .
N2 C12 N5 118.2(9) . .
N2 C12 N1 122.9(8) . .
N5 C12 N1 118.9(8) . .
N3 C13 N6 118.0(8) . .
N3 C13 N2 126.6(8) . .
N6 C13 N2 115.4(8) . .
C12 N1 C11 117.1(7) . .
C12 N1 H1A 121.5 . .
C11 N1 H1A 121.5 . .
C12 N2 C13 114.1(8) . .
C11 N3 C13 116.0(8) . .
C11 N4 C7 120.8(7) . .
C11 N4 H4A 119.6 . .
C7 N4 H4A 119.6 . .
C12 N5 C8 120.6(8) . .
C12 N5 H5A 119.7 . .
C8 N5 H5A 119.7 . .
C13 N6 C10 118.9(8) . .
C13 N6 C9 119.0(8) . .
C10 N6 C9 118.6(7) . .
C1 O1 Tb1 96.5(5) . 6
C1 O2 Tb1 163.8(6) . 4_656
C1 O2 Tb1 90.0(5) . 6
Tb1 O2 Tb1 103.9(2) 4_656 6
C4 O3 Tb1 91.7(6) . .
C4 O4 Tb1 91.8(6) . .
C5 O5 Tb1 91.0(5) . .
C5 O6 Tb1 91.7(6) . .
C6 O7 Tb1 137.2(6) . 4_656
C6 O8 Tb1 132.1(6) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.290(7) 4_646
Tb1 O2 2.328(5) 4_646
Tb1 O8 2.379(6) 6_556
Tb1 O4 2.451(6) .
Tb1 O1 2.453(6) 6_556
Tb1 O6 2.464(7) .
Tb1 O5 2.465(6) .
Tb1 O3 2.466(7) .
Tb1 O2 2.593(6) 6_556
Tb1 C5 2.796(9) .
Tb1 C4 2.803(9) .
Tb1 C1 2.876(8) 6_556
C1 O2 1.244(9) .
C1 O1 1.249(10) .
C1 C7 1.556(12) .
C1 Tb1 2.876(8) 6
C2 C7 1.494(15) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C8 1.510(16) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 O3 1.261(13) .
C4 O4 1.286(13) .
C4 C8 1.508(13) .
C5 O6 1.249(11) .
C5 O5 1.278(11) .
C5 C9 1.559(12) .
C6 O8 1.249(10) .
C6 O7 1.257(10) .
C6 C10 1.529(12) .
C7 N4 1.461(12) .
C7 H7A 0.9800 .
C8 N5 1.457(14) .
C8 H8A 0.9800 .
C9 N6 1.458(12) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N6 1.434(11) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N3 1.297(11) .
C11 N4 1.333(12) .
C11 N1 1.375(11) .
C12 N2 1.334(12) .
C12 N5 1.350(11) .
C12 N1 1.362(12) .
C13 N3 1.333(12) .
C13 N6 1.340(11) .
C13 N2 1.364(11) .
N1 H1A 0.8600 .
N4 H4A 0.8600 .
N5 H5A 0.8600 .
O1 Tb1 2.453(6) 6
O2 Tb1 2.328(5) 4_656
O2 Tb1 2.593(6) 6
O7 Tb1 2.290(7) 4_656
O8 Tb1 2.379(6) 6
