#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035680.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_7035680
loop_
_publ_author_name
'Zhao, Jie'
'Zhu, Guan-Hong'
'Xie, Li-Qiong'
'Wu, Ye-Si'
'Wu, Hai-Lun'
'Zhou, Ai-Ju'
'Wu, Zun-Yuan'
'Wang, Jing'
'Chen, Yan-Cong'
'Tong, Ming-Liang'
_publ_section_title
;
 Magnetic and luminescent properties of lanthanide coordination polymers
 with asymmetric biphenyl-3,2',5'-tricarboxylate.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14424
_journal_page_last               14435
_journal_paper_doi               10.1039/c5dt01894c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C27 H17 N2 O7 Tb'
_chemical_formula_weight         640.35
_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
;
2015-06-29 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.309(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.4871(9)
_cell_length_b                   7.9190(3)
_cell_length_c                   23.0086(8)
_cell_measurement_reflns_used    8195
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.70
_cell_volume                     4607.5(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16404
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  0.8110
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS-2004/1 (Bruker,2004) was used for absorption correction.' 
'R(int) was 0.0559 before and 0.0259 after correction.' 
'The Ratio of minimum to maximum transmission is 0.7647.' 
'The λ/2 correction factor is 0.0015.'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0224
_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)+(0.0212P)²+5.8514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                3832
_reflns_number_total             4390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01894c2.cif
_cod_data_source_block           tb
_cod_depositor_comments
'Adding full bibliography for 7035680--7035687.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7035680
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 0.180667(5) 0.134130(18) 0.014783(6) 0.02342(6) Uani 1 1 d .
O1 O 0.26071(8) -0.0130(3) 0.04684(10) 0.0391(6) Uani 1 1 d .
O2 O 0.33414(8) 0.1236(3) 0.04608(10) 0.0375(6) Uani 1 1 d .
O3 O 0.33010(8) -0.4835(3) 0.39627(9) 0.0334(5) Uani 1 1 d .
O4 O 0.31610(9) -0.7611(3) 0.39083(9) 0.0362(5) Uani 1 1 d .
O5 O 0.23932(8) -0.6812(3) 0.07686(9) 0.0375(5) Uani 1 1 d .
O6 O 0.31449(8) -0.5531(3) 0.08237(9) 0.0348(5) Uani 1 1 d .
O1W O 0.15991(9) -0.1644(3) -0.00499(10) 0.0385(6) Uani 1 1 d .
H1WB H 0.1728 -0.2128 0.0251 0.058 Uiso 1 1 d R
H1WA H 0.1735 -0.1983 -0.0245 0.058 Uiso 1 1 d R
N1 N 0.08260(10) 0.1218(3) -0.04768(12) 0.0355(6) Uani 1 1 d .
N2 N 0.11597(10) 0.3043(3) 0.05632(12) 0.0339(6) Uani 1 1 d .
C1 C 0.34073(11) -0.0866(4) 0.12038(13) 0.0289(7) Uani 1 1 d .
C2 C 0.39283(13) -0.0465(5) 0.14904(16) 0.0437(9) Uani 1 1 d .
H2 H 0.4086 0.0443 0.1356 0.052 Uiso 1 1 calc R
C3 C 0.42145(13) -0.1421(5) 0.19784(18) 0.0567(12) Uani 1 1 d .
H3 H 0.4563 -0.1136 0.2180 0.068 Uiso 1 1 calc R
C4 C 0.39862(12) -0.2797(5) 0.21696(15) 0.0423(9) Uani 1 1 d .
H4 H 0.4186 -0.3446 0.2494 0.051 Uiso 1 1 calc R
C5 C 0.34656(12) -0.3223(4) 0.18851(13) 0.0282(7) Uani 1 1 d .
C6 C 0.31769(11) -0.2229(4) 0.14074(13) 0.0273(7) Uani 1 1 d .
H6 H 0.2823 -0.2477 0.1220 0.033 Uiso 1 1 calc R
C7 C 0.32340(11) -0.4718(4) 0.21145(13) 0.0260(7) Uani 1 1 d .
C8 C 0.33110(11) -0.4819(4) 0.27392(13) 0.0278(7) Uani 1 1 d .
H8 H 0.3494 -0.3956 0.2988 0.033 Uiso 1 1 calc R
C9 C 0.31242(11) -0.6164(4) 0.30044(13) 0.0266(7) Uani 1 1 d .
C10 C 0.28479(12) -0.7437(4) 0.26320(14) 0.0355(8) Uani 1 1 d .
H10 H 0.2731 -0.8370 0.2801 0.043 Uiso 1 1 calc R
C11 C 0.27456(12) -0.7324(4) 0.20118(13) 0.0349(8) Uani 1 1 d .
H11 H 0.2546 -0.8165 0.1766 0.042 Uiso 1 1 calc R
C12 C 0.29310(11) -0.5993(4) 0.17416(13) 0.0262(6) Uani 1 1 d .
C13 C 0.30947(12) 0.0167(4) 0.06690(14) 0.0295(7) Uani 1 1 d .
C14 C 0.32000(11) -0.6227(4) 0.36779(12) 0.0255(7) Uani 1 1 d .
C15 C 0.28135(11) -0.6083(4) 0.10599(13) 0.0271(7) Uani 1 1 d .
C16 C 0.06629(13) 0.0434(5) -0.10043(16) 0.0491(10) Uani 1 1 d .
H16 H 0.0916 -0.0010 -0.1168 0.059 Uiso 1 1 calc R
C17 C 0.01307(15) 0.0236(6) -0.13294(19) 0.0623(12) Uani 1 1 d .
H17 H 0.0034 -0.0304 -0.1705 0.075 Uiso 1 1 calc R
C18 C -0.02414(15) 0.0835(6) -0.1093(2) 0.0608(12) Uani 1 1 d .
H18 H -0.0598 0.0695 -0.1302 0.073 Uiso 1 1 calc R
C19 C -0.00923(13) 0.1662(5) -0.05352(18) 0.0488(10) Uani 1 1 d .
C20 C 0.04574(12) 0.1867(4) -0.02454(15) 0.0360(8) Uani 1 1 d .
C21 C 0.06289(12) 0.2783(4) 0.03143(15) 0.0354(8) Uani 1 1 d .
C22 C 0.02573(14) 0.3394(5) 0.05891(19) 0.0474(9) Uani 1 1 d .
C23 C 0.04446(16) 0.4258(5) 0.11383(19) 0.0564(10) Uani 1 1 d .
H23 H 0.0209 0.4645 0.1338 0.068 Uiso 1 1 calc R
C24 C 0.09717(16) 0.4535(5) 0.13811(18) 0.0536(10) Uani 1 1 d .
H24 H 0.1100 0.5128 0.1744 0.064 Uiso 1 1 calc R
C25 C 0.13170(15) 0.3914(4) 0.10771(16) 0.0422(8) Uani 1 1 d .
H25 H 0.1677 0.4124 0.1244 0.051 Uiso 1 1 calc R
C26 C -0.04577(14) 0.2296(6) -0.0243(2) 0.0591(12) Uani 1 1 d .
H26 H -0.0818 0.2147 -0.0429 0.071 Uiso 1 1 calc R
C27 C -0.02980(15) 0.3096(6) 0.0289(2) 0.0570(11) Uani 1 1 d .
H27 H -0.0548 0.3470 0.0471 0.068 Uiso 1 1 calc R
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
O5 Tb1 O1 74.86(8) 1_565 .
O5 Tb1 O2 79.16(8) 1_565 7
O1 Tb1 O2 124.93(8) . 7
O5 Tb1 O3 86.88(7) 1_565 4
O1 Tb1 O3 82.00(8) . 4
O2 Tb1 O3 143.83(8) 7 4
O5 Tb1 O6 122.94(8) 1_565 7_545
O1 Tb1 O6 82.18(8) . 7_545
O2 Tb1 O6 72.74(8) 7 7_545
O3 Tb1 O6 140.60(8) 4 7_545
O5 Tb1 O1W 143.76(8) 1_565 .
O1 Tb1 O1W 73.07(8) . .
O2 Tb1 O1W 134.04(7) 7 .
O3 Tb1 O1W 72.42(7) 4 .
O6 Tb1 O1W 68.50(7) 7_545 .
O5 Tb1 N1 139.17(9) 1_565 .
O1 Tb1 N1 145.95(8) . .
O2 Tb1 N1 74.62(8) 7 .
O3 Tb1 N1 96.20(8) 4 .
O6 Tb1 N1 77.95(8) 7_545 .
O1W Tb1 N1 74.00(8) . .
O5 Tb1 N2 80.66(8) 1_565 .
O1 Tb1 N2 141.65(8) . .
O2 Tb1 N2 77.38(8) 7 .
O3 Tb1 N2 67.46(8) 4 .
O6 Tb1 N2 136.17(8) 7_545 .
O1W Tb1 N2 115.99(8) . .
N1 Tb1 N2 63.53(9) . .
C13 O1 Tb1 139.4(2) . .
C13 O2 Tb1 140.5(2) . 7
C14 O3 Tb1 137.30(19) . 4_545
C15 O5 Tb1 162.3(2) . 1_545
C15 O6 Tb1 124.24(18) . 7_545
Tb1 O1W H1WB 107.3 . .
Tb1 O1W H1WA 110.9 . .
H1WB O1W H1WA 101.9 . .
C16 N1 C20 117.9(3) . .
C16 N1 Tb1 122.2(2) . .
C20 N1 Tb1 119.7(2) . .
C25 N2 C21 117.6(3) . .
C25 N2 Tb1 122.4(2) . .
C21 N2 Tb1 118.7(2) . .
C2 C1 C6 119.7(3) . .
C2 C1 C13 119.7(3) . .
C6 C1 C13 120.6(3) . .
C1 C2 C3 119.5(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 120.8(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 118.4(3) . .
C4 C5 C7 118.8(3) . .
C6 C5 C7 122.8(3) . .
C5 C6 C1 121.1(3) . .
C5 C6 H6 119.5 . .
C1 C6 H6 119.5 . .
C8 C7 C12 117.9(3) . .
C8 C7 C5 117.3(3) . .
C12 C7 C5 124.7(3) . .
C9 C8 C7 122.4(3) . .
C9 C8 H8 118.8 . .
C7 C8 H8 118.8 . .
C10 C9 C8 118.6(3) . .
C10 C9 C14 119.9(3) . .
C8 C9 C14 121.5(3) . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 121.9(3) . .
C10 C11 H11 119.0 . .
C12 C11 H11 119.0 . .
C11 C12 C7 119.0(3) . .
C11 C12 C15 116.1(3) . .
C7 C12 C15 124.8(3) . .
O2 C13 O1 125.7(3) . .
O2 C13 C1 117.3(3) . .
O1 C13 C1 117.0(3) . .
O4 C14 O3 125.5(3) . .
O4 C14 C9 118.0(3) . .
O3 C14 C9 116.5(3) . .
O6 C15 O5 123.9(3) . .
O6 C15 C12 119.0(2) . .
O5 C15 C12 116.9(3) . .
N1 C16 C17 123.4(4) . .
N1 C16 H16 118.3 . .
C17 C16 H16 118.3 . .
C18 C17 C16 119.2(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 119.9(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 117.3(4) . .
C18 C19 C26 123.8(3) . .
C20 C19 C26 118.9(4) . .
N1 C20 C19 122.3(3) . .
N1 C20 C21 118.5(3) . .
C19 C20 C21 119.2(3) . .
N2 C21 C22 122.0(3) . .
N2 C21 C20 117.7(3) . .
C22 C21 C20 120.2(3) . .
C23 C22 C21 118.0(3) . .
C23 C22 C27 123.4(4) . .
C21 C22 C27 118.6(4) . .
C24 C23 C22 119.8(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C23 C24 C25 118.9(4) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
N2 C25 C24 123.5(3) . .
N2 C25 H25 118.3 . .
C24 C25 H25 118.3 . .
C27 C26 C19 121.9(3) . .
C27 C26 H26 119.1 . .
C19 C26 H26 119.1 . .
C26 C27 C22 121.1(4) . .
C26 C27 H27 119.5 . .
C22 C27 H27 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O5 2.296(2) 1_565
Tb1 O1 2.338(2) .
Tb1 O2 2.339(2) 7
Tb1 O3 2.342(2) 4
Tb1 O6 2.365(2) 7_545
Tb1 O1W 2.439(2) .
Tb1 N1 2.569(2) .
Tb1 N2 2.577(3) .
O1 C13 1.258(4) .
O2 C13 1.249(4) .
O2 Tb1 2.339(2) 7
O3 C14 1.269(3) .
O3 Tb1 2.342(2) 4_545
O4 C14 1.235(3) .
O5 C15 1.256(3) .
O5 Tb1 2.296(2) 1_545
O6 C15 1.241(3) .
O6 Tb1 2.365(2) 7_545
O1W H1WB 0.7763 .
O1W H1WA 0.7062 .
N1 C16 1.316(4) .
N1 C20 1.346(4) .
N2 C25 1.325(4) .
N2 C21 1.367(4) .
C1 C2 1.378(4) .
C1 C6 1.388(4) .
C1 C13 1.504(4) .
C2 C3 1.379(5) .
C2 H2 0.9300 .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.383(4) .
C5 C7 1.500(4) .
C6 H6 0.9300 .
C7 C8 1.393(4) .
C7 C12 1.411(4) .
C8 C9 1.390(4) .
C8 H8 0.9300 .
C9 C10 1.383(4) .
C9 C14 1.503(4) .
C10 C11 1.374(4) .
C10 H10 0.9300 .
C11 C12 1.385(4) .
C11 H11 0.9300 .
C12 C15 1.507(4) .
C16 C17 1.394(5) .
C16 H16 0.9300 .
C17 C18 1.346(6) .
C17 H17 0.9300 .
C18 C19 1.388(6) .
C18 H18 0.9300 .
C19 C20 1.419(4) .
C19 C26 1.425(6) .
C20 C21 1.429(5) .
C21 C22 1.405(5) .
C22 C23 1.392(6) .
C22 C27 1.446(5) .
C23 C24 1.358(5) .
C23 H23 0.9300 .
C24 C25 1.396(5) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.331(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
