#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:00:38 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179648 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510133.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_4510133
loop_
_publ_author_name
'Gai, Yanli'
'Jiang, Feilong'
'Chen, Lian'
'Wu, Mingyan'
'Su, Kongzhao'
'Pan, Jie'
'Wan, Xiuyan'
'Hong, Maochun'
_publ_section_title
;
 Europium and Terbium Coordination Polymers Assembled from Hexacarboxylate
 Ligands: Structures and Luminescent Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1010
_journal_paper_doi               10.1021/cg401452p
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C24 H18 N0 O16 Tb'
_chemical_formula_weight         721.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.034(3)
_cell_angle_beta                 76.785(3)
_cell_angle_gamma                79.413(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1102(3)
_cell_length_b                   12.2579(4)
_cell_length_c                   13.2870(5)
_cell_measurement_reflns_used    8881
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.7560
_cell_measurement_theta_min      3.4790
_cell_volume                     1699.88(10)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13166
_diffrn_reflns_theta_full        74.79
_diffrn_reflns_theta_max         74.79
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    10.793
_exptl_absorpt_correction_T_max  0.2214
_exptl_absorpt_correction_T_min  0.2214
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;    
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0662P)²+0.4696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                6365
_reflns_number_total             6755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401452p_si_002.cif
_cod_data_source_block           c:complex_5
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4510133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_refinement_flags
Tb1 Tb 0.329972(17) 0.382949(14) 0.703537(15) 0.01425(8) Uani 1 1 d U
O1 O 1.0781(2) -0.1318(2) 0.3738(2) 0.0219(6) Uani 1 1 d .
C1 C 1.0799(3) -0.0308(3) 0.3625(3) 0.0144(6) Uani 1 1 d .
O2 O 1.1844(2) 0.0155(2) 0.33765(19) 0.0181(5) Uani 1 1 d .
C2 C 0.8501(3) 0.0116(3) 0.4127(2) 0.0122(6) Uani 1 1 d .
H2 H 0.8479 -0.0676 0.4258 0.015 Uiso 1 1 calc R
O3 O 0.9639(3) 0.4055(2) 0.3229(3) 0.0444(9) Uani 1 1 d .
C3 C 0.9641(3) 0.0524(3) 0.3767(2) 0.0129(6) Uani 1 1 d .
O4 O 0.7571(3) 0.4306(2) 0.3382(2) 0.0259(6) Uani 1 1 d U
C4 C 0.9689(3) 0.1687(3) 0.3550(3) 0.0143(6) Uani 1 1 d .
H4 H 1.0469 0.1966 0.3310 0.017 Uiso 1 1 calc R
O5 O 0.4619(3) 0.2533(2) 0.6109(2) 0.0268(6) Uani 1 1 d .
C5 C 0.8588(3) 0.2429(3) 0.3689(3) 0.0156(7) Uani 1 1 d .
O6 O 0.6331(2) 0.1472(2) 0.6530(2) 0.0214(5) Uani 1 1 d .
C6 C 0.7449(3) 0.2013(3) 0.4073(3) 0.0142(7) Uani 1 1 d .
H6 H 0.6701 0.2527 0.4181 0.017 Uiso 1 1 calc R
O7 O 0.4652(2) 0.27753(19) 0.83018(19) 0.0161(5) Uani 1 1 d .
C7 C 0.7390(3) 0.0852(3) 0.4300(3) 0.0135(6) Uani 1 1 d .
O8 O 0.3068(2) 0.19959(19) 0.8213(2) 0.0195(5) Uani 1 1 d .
C8 C 0.6175(3) 0.0410(3) 0.4690(3) 0.0133(6) Uani 1 1 d .
O9 O 0.0569(3) 0.4039(2) 1.0261(3) 0.0318(7) Uani 1 1 d .
C9 C 0.5236(3) 0.0833(3) 0.5470(3) 0.0129(6) Uani 1 1 d .
O10 O -0.1290(3) 0.3497(2) 1.1016(3) 0.0297(7) Uani 1 1 d .
C10 C 0.4086(3) 0.0426(3) 0.5759(3) 0.0145(6) Uani 1 1 d .
H10 H 0.3459 0.0729 0.6280 0.017 Uiso 1 1 calc R
O11 O -0.1741(2) -0.0468(2) 1.1727(2) 0.0178(5) Uani 1 1 d .
C11 C 0.5424(3) 0.1673(3) 0.6082(3) 0.0157(7) Uani 1 1 d .
O12 O -0.0080(2) -0.1816(2) 1.1537(2) 0.0212(5) Uani 1 1 d .
C12 C 0.8608(4) 0.3687(3) 0.3414(3) 0.0232(8) Uani 1 1 d .
O13 O 0.5075(3) 0.4727(3) 0.6348(5) 0.0826(18) Uani 1 1 d .
C13 C -0.0523(3) -0.0830(3) 1.1505(3) 0.0151(7) Uani 1 1 d .
O14 O 0.2869(4) 0.4605(3) 0.8597(3) 0.0525(11) Uani 1 1 d .
C14 C 0.1536(3) -0.0157(3) 1.0872(2) 0.0119(6) Uani 1 1 d .
H14 H 0.1894 -0.0926 1.0893 0.014 Uiso 1 1 calc R
O15 O 0.1136(3) 0.3747(3) 0.7554(4) 0.0562(12) Uani 1 1 d .
C15 C 0.0257(3) 0.0105(3) 1.1184(2) 0.0111(6) Uani 1 1 d .
C16 C -0.0278(3) 0.1233(3) 1.1142(2) 0.0116(6) Uani 1 1 d .
H16 H -0.1154 0.1414 1.1360 0.014 Uiso 1 1 calc R
C17 C 0.0461(3) 0.2087(3) 1.0787(3) 0.0136(6) Uani 1 1 d .
C18 C 0.1753(3) 0.1813(3) 1.0494(3) 0.0128(6) Uani 1 1 d .
H18 H 0.2261 0.2401 1.0269 0.015 Uiso 1 1 calc R
C19 C 0.2313(3) 0.0690(3) 1.0524(2) 0.0113(6) Uani 1 1 d .
C20 C 0.3685(3) 0.0362(3) 1.0218(3) 0.0127(6) Uani 1 1 d .
C21 C 0.4256(3) -0.0587(3) 1.0834(3) 0.0125(6) Uani 1 1 d .
H21 H 0.3745 -0.0998 1.1415 0.015 Uiso 1 1 calc R
C22 C 0.4037(3) 0.1970(3) 0.8591(3) 0.0131(6) Uani 1 1 d .
C23 C 0.4475(3) 0.0953(3) 0.9362(3) 0.0129(6) Uani 1 1 d .
C24 C -0.0154(3) 0.3287(3) 1.0690(3) 0.0181(7) Uani 1 1 d .
O16B O 0.2709(5) 0.3817(5) 0.5411(4) 0.0223(11) Uani 0.50 1 d PU
O16C O 0.3728(11) 0.4679(10) 0.5172(9) 0.046(3) Uani 0.30 1 d PU
O16A O 0.2276(17) 0.3186(17) 0.5890(15) 0.047(4) Uani 0.20 1 d PU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
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
O4 Tb1 O5 135.39(10) 2_666 .
O4 Tb1 O13 78.33(12) 2_666 .
O5 Tb1 O13 77.76(13) . .
O4 Tb1 O15 76.83(10) 2_666 .
O5 Tb1 O15 121.33(13) . .
O13 Tb1 O15 155.16(12) . .
O4 Tb1 O14 72.46(11) 2_666 .
O5 Tb1 O14 145.09(10) . .
O13 Tb1 O14 92.00(19) . .
O15 Tb1 O14 80.20(16) . .
O4 Tb1 O16B 79.80(15) 2_666 .
O5 Tb1 O16B 67.36(14) . .
O13 Tb1 O16B 98.7(2) . .
O15 Tb1 O16B 77.33(18) . .
O14 Tb1 O16B 147.55(14) . .
O4 Tb1 O16A 94.1(5) 2_666 .
O5 Tb1 O16A 67.5(4) . .
O13 Tb1 O16A 120.7(5) . .
O15 Tb1 O16A 61.8(5) . .
O14 Tb1 O16A 141.8(5) . .
O16B Tb1 O16A 24.0(5) . .
O4 Tb1 O16C 64.8(3) 2_666 .
O5 Tb1 O16C 70.7(3) . .
O13 Tb1 O16C 60.7(3) . .
O15 Tb1 O16C 108.0(3) . .
O14 Tb1 O16C 132.5(3) . .
O16B Tb1 O16C 39.2(3) . .
O16A Tb1 O16C 63.0(6) . .
O4 Tb1 O8 146.01(9) 2_666 .
O5 Tb1 O8 75.80(10) . .
O13 Tb1 O8 129.82(13) . .
O15 Tb1 O8 73.56(10) . .
O14 Tb1 O8 86.28(11) . .
O16B Tb1 O8 109.11(15) . .
O16A Tb1 O8 86.5(5) . .
O16C Tb1 O8 141.2(3) . .
O4 Tb1 O7 134.25(9) 2_666 .
O5 Tb1 O7 77.09(8) . .
O13 Tb1 O7 80.48(15) . .
O15 Tb1 O7 117.36(11) . .
O14 Tb1 O7 68.28(9) . .
O16B Tb1 O7 143.63(13) . .
O16A Tb1 O7 131.5(5) . .
O16C Tb1 O7 133.5(3) . .
O8 Tb1 O7 52.46(8) . .
O4 Tb1 C22 148.67(10) 2_666 .
O5 Tb1 C22 74.40(9) . .
O13 Tb1 C22 104.83(14) . .
O15 Tb1 C22 96.23(11) . .
O14 Tb1 C22 76.27(10) . .
O16B Tb1 C22 129.08(15) . .
O16A Tb1 C22 109.7(5) . .
O16C Tb1 C22 144.3(3) . .
O8 Tb1 C22 26.63(9) . .
O7 Tb1 C22 25.84(8) . .
O1 C1 O2 123.4(3) . .
O1 C1 C3 122.8(3) . .
O2 C1 C3 113.8(3) . .
C3 C2 C7 120.9(3) . .
C3 C2 H2 119.6 . .
C7 C2 H2 119.6 . .
C2 C3 C4 120.3(3) . .
C2 C3 C1 118.3(3) . .
C4 C3 C1 121.3(3) . .
C12 O4 Tb1 142.0(2) . 2_666
C5 C4 C3 119.3(3) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C11 O5 Tb1 150.3(2) . .
C4 C5 C6 120.0(3) . .
C4 C5 C12 120.4(3) . .
C6 C5 C12 119.5(3) . .
C5 C6 C7 121.1(3) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C22 O7 Tb1 93.16(19) . .
C2 C7 C6 118.2(3) . .
C2 C7 C8 120.7(3) . .
C6 C7 C8 121.1(3) . .
C22 O8 Tb1 94.17(19) . .
C10 C8 C9 117.7(3) 2_656 .
C10 C8 C7 119.5(3) 2_656 .
C9 C8 C7 122.8(3) . .
C10 C9 C8 119.9(3) . .
C10 C9 C11 116.6(3) . .
C8 C9 C11 123.3(3) . .
C9 C10 C8 122.4(3) . 2_656
C9 C10 H10 118.8 . .
C8 C10 H10 118.8 2_656 .
O6 C11 O5 124.3(3) . .
O6 C11 C9 119.6(3) . .
O5 C11 C9 116.1(3) . .
O3 C12 O4 124.2(3) . .
O3 C12 C5 119.0(3) . .
O4 C12 C5 116.8(3) . .
O12 C13 O11 124.1(3) . .
O12 C13 C15 122.8(3) . .
O11 C13 C15 113.2(3) . .
C15 C14 C19 121.3(3) . .
C15 C14 H14 119.3 . .
C19 C14 H14 119.3 . .
C14 C15 C16 119.7(3) . .
C14 C15 C13 118.7(3) . .
C16 C15 C13 121.6(3) . .
C17 C16 C15 120.4(3) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.5(3) . .
C16 C17 C24 118.8(3) . .
C18 C17 C24 121.6(3) . .
C17 C18 C19 121.3(3) . .
C17 C18 H18 119.4 . .
C19 C18 H18 119.4 . .
C18 C19 C14 117.9(3) . .
C18 C19 C20 122.9(3) . .
C14 C19 C20 119.2(3) . .
C21 C20 C23 116.7(3) . .
C21 C20 C19 118.2(3) . .
C23 C20 C19 125.0(3) . .
C23 C21 C20 123.2(3) 2_657 .
C23 C21 H21 118.4 2_657 .
C20 C21 H21 118.4 . .
O7 C22 O8 120.2(3) . .
O7 C22 C23 119.0(3) . .
O8 C22 C23 120.8(3) . .
O7 C22 Tb1 61.00(17) . .
O8 C22 Tb1 59.20(16) . .
C23 C22 Tb1 176.6(2) . .
C21 C23 C20 120.1(3) 2_657 .
C21 C23 C22 115.2(3) 2_657 .
C20 C23 C22 124.7(3) . .
O10 C24 O9 124.5(3) . .
O10 C24 C17 119.8(3) . .
O9 C24 C17 115.7(3) . .
O16A O16B O16C 150.2(12) . .
O16A O16B Tb1 79.5(11) . .
O16C O16B Tb1 71.6(5) . .
O16B O16C Tb1 69.2(5) . .
O16B O16A Tb1 76.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O4 2.309(3) 2_666
Tb1 O5 2.321(2) .
Tb1 O13 2.336(4) .
Tb1 O15 2.359(3) .
Tb1 O14 2.387(3) .
Tb1 O16B 2.399(5) .
Tb1 O16A 2.427(18) .
Tb1 O16C 2.435(12) .
Tb1 O8 2.453(2) .
Tb1 O7 2.495(2) .
Tb1 C22 2.848(3) .
O1 C1 1.216(4) .
C1 O2 1.327(4) .
C1 C3 1.492(4) .
C2 C3 1.389(5) .
C2 C7 1.395(4) .
C2 H2 0.9500 .
O3 C12 1.260(5) .
C3 C4 1.399(4) .
O4 C12 1.261(5) .
O4 Tb1 2.309(3) 2_666
C4 C5 1.387(5) .
C4 H4 0.9500 .
O5 C11 1.253(4) .
C5 C6 1.395(5) .
C5 C12 1.506(5) .
O6 C11 1.244(4) .
C6 C7 1.398(4) .
C6 H6 0.9500 .
O7 C22 1.243(4) .
C7 C8 1.486(5) .
O8 C22 1.280(4) .
C8 C10 1.398(5) 2_656
C8 C9 1.406(5) .
O9 C24 1.283(5) .
C9 C10 1.397(5) .
C9 C11 1.515(5) .
O10 C24 1.236(5) .
C10 C8 1.398(5) 2_656
C10 H10 0.9500 .
O11 C13 1.331(4) .
O12 C13 1.213(4) .
C13 C15 1.491(4) .
C14 C15 1.384(5) .
C14 C19 1.403(4) .
C14 H14 0.9500 .
C15 C16 1.395(4) .
C16 C17 1.382(5) .
C16 H16 0.9500 .
C17 C18 1.397(5) .
C17 C24 1.494(4) .
C18 C19 1.399(4) .
C18 H18 0.9500 .
C19 C20 1.489(5) .
C20 C21 1.402(4) .
C20 C23 1.412(5) .
C21 C23 1.382(5) 2_657
C21 H21 0.9500 .
C22 C23 1.508(4) .
C23 C21 1.382(5) 2_657
O16B O16A 1.00(2) .
O16B O16C 1.621(14) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.096 0.500 0.596 598.1 169.3
