#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:17:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180498 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/67/7216799.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_7216799
loop_
_publ_author_name
'Li, Xiang-Ying'
'Lin, Zu-Jin'
'Yang, Yan-Yan'
'Cao, Rong'
_publ_section_title
;
 Synthesis, structures and luminescent properties of lanthanide
 coordination polymers involving biphenyl-3,4′,5-tricarboxylate
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6425
_journal_paper_doi               10.1039/c4ce00158c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C39 H47 Ce2 N3 O21'
_chemical_formula_weight         1174.04
_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                 96.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8443(7)
_cell_length_b                   12.8836(4)
_cell_length_c                   15.0538(5)
_cell_measurement_reflns_used    4255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0831
_cell_measurement_theta_min      2.2972
_cell_volume                     4785.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13297
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.958
_exptl_absorpt_correction_T_max  0.8435
_exptl_absorpt_correction_T_min  0.7712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5328
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0343
_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)+(0.0503P)²+8.6734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                4260
_reflns_number_total             5328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00158c1.cif
_cod_data_source_block           1
_cod_database_code               7216799
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
Ce1 Ce 0.328806(8) 0.796964(17) 0.033831(15) 0.02430(9) Uani 1 1 d .
O1 O 0.30629(13) 0.7411(3) -0.1215(2) 0.0402(8) Uani 1 1 d .
O2 O 0.22817(13) 0.6557(3) -0.1516(2) 0.0485(9) Uani 1 1 d .
O3 O 0.20203(13) 0.4527(2) -0.4394(2) 0.0442(8) Uani 1 1 d .
O4 O 0.27345(12) 0.3606(2) -0.4633(2) 0.0338(7) Uani 1 1 d .
O5 O 0.59850(14) 0.6679(3) -0.4984(3) 0.0546(10) Uani 1 1 d .
O6 O 0.58481(14) 0.8293(3) -0.4597(3) 0.0519(10) Uani 1 1 d .
O7 O 0.3744(2) 0.9577(4) 0.1101(3) 0.0955(17) Uani 1 1 d .
O8 O 0.3761(2) 0.7321(5) 0.1791(3) 0.0979(18) Uani 1 1 d D
C1 C 0.27550(17) 0.6785(3) -0.1659(3) 0.0312(9) Uani 1 1 d .
C2 C 0.29716(16) 0.6278(3) -0.2451(3) 0.0286(9) Uani 1 1 d .
C3 C 0.26597(16) 0.5601(3) -0.2996(3) 0.0308(9) Uani 1 1 d .
H3 H 0.2302 0.5480 -0.2897 0.037 Uiso 1 1 calc R
C4 C 0.28700(16) 0.5097(3) -0.3689(3) 0.0289(9) Uani 1 1 d .
C5 C 0.25216(17) 0.4361(3) -0.4270(3) 0.0307(9) Uani 1 1 d .
C6 C 0.33989(17) 0.5306(3) -0.3856(3) 0.0325(10) Uani 1 1 d .
H6 H 0.3544 0.4953 -0.4312 0.039 Uiso 1 1 calc R
C7 C 0.37135(16) 0.6036(3) -0.3351(3) 0.0304(9) Uani 1 1 d .
C8 C 0.34965(17) 0.6505(3) -0.2635(3) 0.0332(10) Uani 1 1 d .
H8 H 0.3705 0.6976 -0.2275 0.040 Uiso 1 1 calc R
C9 C 0.42532(16) 0.6360(3) -0.3593(3) 0.0315(9) Uani 1 1 d .
C10 C 0.45978(19) 0.5653(4) -0.3928(4) 0.0450(13) Uani 1 1 d .
H10 H 0.4505 0.4953 -0.3956 0.054 Uiso 1 1 calc R
C11 C 0.50795(19) 0.5972(4) -0.4222(4) 0.0457(13) Uani 1 1 d .
H11 H 0.5308 0.5485 -0.4437 0.055 Uiso 1 1 calc R
C12 C 0.52220(17) 0.7007(3) -0.4200(3) 0.0331(10) Uani 1 1 d .
C13 C 0.57176(18) 0.7346(4) -0.4617(3) 0.0369(10) Uani 1 1 d .
C14 C 0.4897(2) 0.7697(4) -0.3838(4) 0.0457(13) Uani 1 1 d .
H14 H 0.4999 0.8391 -0.3792 0.055 Uiso 1 1 calc R
C15 C 0.4415(2) 0.7388(4) -0.3536(4) 0.0452(13) Uani 1 1 d .
H15 H 0.4198 0.7876 -0.3292 0.054 Uiso 1 1 calc R
N1 N 0.3921(7) 0.6575(15) 0.3165(7) 0.127(6) Uani 0.50 1 d PD
C16 C 0.3571(7) 0.6960(13) 0.2425(9) 0.110(6) Uani 0.50 1 d PDU
H16A H 0.3198 0.6934 0.2429 0.132 Uiso 0.50 1 calc PR
C17 C 0.3636(9) 0.6055(17) 0.3837(13) 0.166(9) Uani 0.50 1 d PDU
H17A H 0.3895 0.5768 0.4294 0.249 Uiso 0.50 1 calc PR
H17B H 0.3414 0.5509 0.3558 0.249 Uiso 0.50 1 calc PR
H17C H 0.3411 0.6548 0.4099 0.249 Uiso 0.50 1 calc PR
C18 C 0.4463(7) 0.6795(19) 0.3194(14) 0.151(9) Uani 0.50 1 d PDU
H18A H 0.4521 0.7241 0.2703 0.227 Uiso 0.50 1 calc PR
H18B H 0.4662 0.6162 0.3153 0.227 Uiso 0.50 1 calc PR
H18C H 0.4586 0.7137 0.3748 0.227 Uiso 0.50 1 calc PR
OW1 O 0.1281(4) 0.4412(8) -0.2801(6) 0.100(4) Uani 0.50 1 d P
H1A H 0.1576 0.4156 -0.2523 0.120 Uiso 0.50 1 d P
H1B H 0.1206 0.5049 -0.3077 0.120 Uiso 0.50 1 d P
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ce Ce -0.2486 2.6331 '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'
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
O1 Ce1 O4 73.00(11) . 6_566
O1 Ce1 O2 132.20(11) . 7_565
O4 Ce1 O2 79.78(11) 6_566 7_565
O1 Ce1 O8 140.19(17) . .
O4 Ce1 O8 85.14(17) 6_566 .
O2 Ce1 O8 72.86(15) 7_565 .
O1 Ce1 O3 71.05(12) . 4_554
O4 Ce1 O3 122.20(10) 6_566 4_554
O2 Ce1 O3 92.66(12) 7_565 4_554
O8 Ce1 O3 146.93(17) . 4_554
O1 Ce1 O5 72.40(12) . 2_654
O4 Ce1 O5 82.92(11) 6_566 2_654
O2 Ce1 O5 142.02(12) 7_565 2_654
O8 Ce1 O5 72.19(16) . 2_654
O3 Ce1 O5 125.05(11) 4_554 2_654
O1 Ce1 O6 75.05(12) . 2_654
O4 Ce1 O6 129.84(10) 6_566 2_654
O2 Ce1 O6 148.23(12) 7_565 2_654
O8 Ce1 O6 95.92(17) . 2_654
O3 Ce1 O6 80.81(11) 4_554 2_654
O5 Ce1 O6 50.79(11) 2_654 2_654
O1 Ce1 O7 134.76(15) . .
O4 Ce1 O7 151.44(13) 6_566 .
O2 Ce1 O7 74.91(14) 7_565 .
O8 Ce1 O7 75.0(2) . .
O3 Ce1 O7 72.54(16) 4_554 .
O5 Ce1 O7 109.42(16) 2_654 .
O6 Ce1 O7 73.47(14) 2_654 .
O1 Ce1 O4 67.84(10) . 4_554
O4 Ce1 O4 76.11(9) 6_566 4_554
O2 Ce1 O4 67.91(10) 7_565 4_554
O8 Ce1 O4 138.77(15) . 4_554
O3 Ce1 O4 48.92(9) 4_554 4_554
O5 Ce1 O4 138.90(12) 2_654 4_554
O6 Ce1 O4 124.31(11) 2_654 4_554
O7 Ce1 O4 105.71(15) . 4_554
O1 Ce1 C13 70.93(12) . 2_654
O4 Ce1 C13 106.16(12) 6_566 2_654
O2 Ce1 C13 156.02(13) 7_565 2_654
O8 Ce1 C13 84.37(16) . 2_654
O3 Ce1 C13 102.89(12) 4_554 2_654
O5 Ce1 C13 25.30(12) 2_654 2_654
O6 Ce1 C13 25.52(12) 2_654 2_654
O7 Ce1 C13 92.29(16) . 2_654
O4 Ce1 C13 135.90(11) 4_554 2_654
O1 Ce1 C5 66.50(12) . 4_554
O4 Ce1 C5 99.24(11) 6_566 4_554
O2 Ce1 C5 80.42(12) 7_565 4_554
O8 Ce1 C5 151.74(15) . 4_554
O3 Ce1 C5 24.20(10) 4_554 4_554
O5 Ce1 C5 135.95(12) 2_654 4_554
O6 Ce1 C5 102.20(11) 2_654 4_554
O7 Ce1 C5 89.50(16) . 4_554
O4 Ce1 C5 24.75(9) 4_554 4_554
C13 Ce1 C5 120.34(12) 2_654 4_554
O1 Ce1 Ce1 64.66(7) . 7_565
O4 Ce1 Ce1 40.68(7) 6_566 7_565
O2 Ce1 Ce1 69.00(8) 7_565 7_565
O8 Ce1 Ce1 117.03(15) . 7_565
O3 Ce1 Ce1 82.93(7) 4_554 7_565
O5 Ce1 Ce1 115.62(10) 2_654 7_565
O6 Ce1 Ce1 139.55(9) 2_654 7_565
O7 Ce1 Ce1 134.93(13) . 7_565
O4 Ce1 Ce1 35.43(6) 4_554 7_565
C13 Ce1 Ce1 130.42(10) 2_654 7_565
C5 Ce1 Ce1 59.07(8) 4_554 7_565
C1 O1 Ce1 139.2(3) . .
C1 O2 Ce1 133.8(3) . 7_565
C5 O3 Ce1 100.3(3) . 4_544
C5 O4 Ce1 155.3(3) . 6_565
C5 O4 Ce1 89.0(2) . 4_544
Ce1 O4 Ce1 103.89(9) 6_565 4_544
C13 O5 Ce1 94.0(3) . 2_654
C13 O6 Ce1 93.3(3) . 2_654
C16 O8 Ce1 129.3(9) . .
O1 C1 O2 125.9(4) . .
O1 C1 C2 116.6(4) . .
O2 C1 C2 117.4(4) . .
C3 C2 C8 119.4(4) . .
C3 C2 C1 121.1(3) . .
C8 C2 C1 119.5(4) . .
C2 C3 C4 120.8(4) . .
C3 C4 C6 119.6(4) . .
C3 C4 C5 119.7(4) . .
C6 C4 C5 120.7(4) . .
O3 C5 O4 121.7(4) . .
O3 C5 C4 118.3(4) . .
O4 C5 C4 119.9(4) . .
O3 C5 Ce1 55.5(2) . 4_544
O4 C5 Ce1 66.3(2) . 4_544
C4 C5 Ce1 173.4(3) . 4_544
C7 C6 C4 120.9(4) . .
C6 C7 C8 118.1(4) . .
C6 C7 C9 121.3(4) . .
C8 C7 C9 120.5(4) . .
C2 C8 C7 121.1(4) . .
C15 C9 C10 117.7(4) . .
C15 C9 C7 121.0(4) . .
C10 C9 C7 121.1(4) . .
C11 C10 C9 121.0(4) . .
C12 C11 C10 120.5(4) . .
C14 C12 C11 118.7(4) . .
C14 C12 C13 122.0(4) . .
C11 C12 C13 119.2(4) . .
O5 C13 O6 121.7(4) . .
O5 C13 C12 119.0(4) . .
O6 C13 C12 119.3(4) . .
O5 C13 Ce1 60.7(2) . 2_654
O6 C13 Ce1 61.1(2) . 2_654
C12 C13 Ce1 177.0(3) . 2_654
C12 C14 C15 121.4(4) . .
C9 C15 C14 120.6(4) . .
C18 N1 C16 117.5(14) . .
C18 N1 C17 128.7(14) . .
C16 N1 C17 113.6(14) . .
O8 C16 N1 119.7(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ce1 O1 2.448(3) .
Ce1 O4 2.455(3) 6_566
Ce1 O2 2.471(3) 7_565
Ce1 O8 2.502(5) .
Ce1 O3 2.526(3) 4_554
Ce1 O5 2.557(3) 2_654
Ce1 O6 2.566(3) 2_654
Ce1 O7 2.566(4) .
Ce1 O4 2.761(3) 4_554
Ce1 C13 2.925(4) 2_654
Ce1 C5 3.015(4) 4_554
Ce1 Ce1 4.1113(4) 7_565
O1 C1 1.250(5) .
O2 C1 1.255(5) .
O2 Ce1 2.471(3) 7_565
O3 C5 1.256(5) .
O3 Ce1 2.526(3) 4_544
O4 C5 1.262(5) .
O4 Ce1 2.455(3) 6_565
O4 Ce1 2.761(3) 4_544
O5 C13 1.253(6) .
O5 Ce1 2.557(3) 2_654
O6 C13 1.262(6) .
O6 Ce1 2.566(3) 2_654
O8 C16 1.205(13) .
C1 C2 1.513(5) .
C2 C3 1.372(6) .
C2 C8 1.395(5) .
C3 C4 1.382(5) .
C4 C6 1.393(5) .
C4 C5 1.496(6) .
C5 Ce1 3.015(4) 4_544
C6 C7 1.391(6) .
C7 C8 1.397(5) .
C7 C9 1.490(5) .
C9 C15 1.383(6) .
C9 C10 1.385(6) .
C10 C11 1.386(6) .
C11 C12 1.379(6) .
C12 C14 1.356(6) .
C12 C13 1.511(6) .
C13 Ce1 2.925(4) 2_654
C14 C15 1.389(6) .
N1 C18 1.372(15) .
N1 C16 1.420(14) .
N1 C17 1.463(15) .
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 0.497 0.003 0.002 1071.0 152.3
