#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216807.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_7216807
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            'C19 H21 Nd O9 S2'
_chemical_formula_weight         601.72
_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                 98.949(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8718(8)
_cell_length_b                   13.7591(4)
_cell_length_c                   13.6832(4)
_cell_measurement_reflns_used    4187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0184
_cell_measurement_theta_min      2.3484
_cell_volume                     4625.6(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8860
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    2.471
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_correction_T_min  0.6932
_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            lavender
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0666P)²+10.4074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                3705
_reflns_number_total             4316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00158c1.cif
_cod_data_source_block           9
_cod_original_sg_symbol_H-M      ' C 1 2/c 1'
_cod_database_code               7216807
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_assembly
_atom_site_disorder_group
Nd1 Nd 0.169935(4) 0.215976(8) 0.461143(7) 0.01360(3) Uani 1 1 d . . .
C1 C 0.07445(8) 0.28171(17) 0.53794(17) 0.0219(6) Uani 1 1 d . . .
C2 C 0.02339(8) 0.31325(18) 0.57545(16) 0.0223(6) Uani 1 1 d . . .
C3 C -0.01509(9) 0.2441(2) 0.5928(2) 0.0417(8) Uani 1 1 d . . .
H3 H -0.0079 0.1780 0.5880 0.050 Uiso 1 1 calc R . .
C4 C -0.06421(10) 0.2756(2) 0.6174(2) 0.0461(8) Uani 1 1 d . . .
H4 H -0.0901 0.2296 0.6279 0.055 Uiso 1 1 calc R . .
C5 C -0.07611(8) 0.37343(18) 0.62696(16) 0.0237(6) Uani 1 1 d . . .
C6 C -0.03703(8) 0.4411(2) 0.61123(18) 0.0316(7) Uani 1 1 d . . .
H6 H -0.0438 0.5072 0.6169 0.038 Uiso 1 1 calc R . .
C7 C 0.01210(9) 0.40952(19) 0.58702(18) 0.0321(7) Uani 1 1 d . . .
H7 H 0.0384 0.4554 0.5783 0.038 Uiso 1 1 calc R . .
C8 C -0.13128(8) 0.40076(18) 0.64894(16) 0.0233(6) Uani 1 1 d . . .
C9 C -0.15327(8) 0.34646(18) 0.71905(16) 0.0244(6) Uani 1 1 d . . .
H9 H -0.1322 0.2991 0.7553 0.029 Uiso 1 1 calc R . .
C10 C -0.20685(8) 0.36262(17) 0.73541(15) 0.0197(5) Uani 1 1 d . . .
C11 C -0.23788(8) 0.43227(18) 0.67891(15) 0.0213(6) Uani 1 1 d . . .
H11 H -0.2743 0.4402 0.6852 0.026 Uiso 1 1 calc R . .
C12 C -0.21507(7) 0.49013(17) 0.61314(14) 0.0179(5) Uani 1 1 d . . .
C13 C -0.16117(8) 0.47531(17) 0.59998(15) 0.0197(5) Uani 1 1 d . . .
H13 H -0.1454 0.5159 0.5581 0.024 Uiso 1 1 calc R . .
C14 C -0.22852(8) 0.30586(17) 0.81514(16) 0.0187(5) Uani 1 1 d . . .
C15 C -0.24955(8) 0.56796(15) 0.55919(14) 0.0150(5) Uani 1 1 d . . .
C16 C 0.0602(3) 0.3410(7) 0.1628(5) 0.148(2) Uani 0.780(2) 1 d P A 1
H16A H 0.0291 0.3089 0.1819 0.223 Uiso 0.780(2) 1 calc PR A 1
H16B H 0.0567 0.3423 0.0919 0.223 Uiso 0.780(2) 1 calc PR A 1
H16C H 0.0622 0.4063 0.1878 0.223 Uiso 0.780(2) 1 calc PR A 1
C17 C 0.1597(3) 0.3526(7) 0.1840(6) 0.148(2) Uani 0.780(2) 1 d P A 1
H17A H 0.1952 0.3257 0.2052 0.223 Uiso 0.780(2) 1 calc PR A 1
H17B H 0.1564 0.4132 0.2172 0.223 Uiso 0.780(2) 1 calc PR A 1
H17C H 0.1546 0.3632 0.1138 0.223 Uiso 0.780(2) 1 calc PR A 1
C18 C 0.18028(13) -0.0667(3) 0.3259(3) 0.0643(11) Uani 1 1 d . . .
H18A H 0.2144 -0.0376 0.3531 0.096 Uiso 1 1 calc R . .
H18B H 0.1859 -0.1122 0.2753 0.096 Uiso 1 1 calc R . .
H18C H 0.1654 -0.0999 0.3772 0.096 Uiso 1 1 calc R . .
C19 C 0.07698(14) -0.0466(3) 0.2355(3) 0.0719(12) Uani 1 1 d . . .
H19A H 0.0646 -0.0739 0.2926 0.108 Uiso 1 1 calc R . .
H19B H 0.0868 -0.0980 0.1942 0.108 Uiso 1 1 calc R . .
H19C H 0.0484 -0.0083 0.1990 0.108 Uiso 1 1 calc R . .
O1 O 0.10647(6) 0.34469(13) 0.51580(13) 0.0348(5) Uani 1 1 d . . .
O2 O 0.08320(6) 0.19170(13) 0.52801(13) 0.0297(5) Uani 1 1 d . . .
O3 O -0.22779(5) 0.64288(11) 0.52902(11) 0.0212(4) Uani 1 1 d . . .
O4 O -0.30057(5) 0.55746(12) 0.54456(12) 0.0246(4) Uani 1 1 d . . .
O5 O -0.27723(5) 0.32574(14) 0.82768(11) 0.0283(5) Uani 1 1 d . . .
O6 O -0.19849(6) 0.24627(13) 0.86159(11) 0.0234(4) Uani 1 1 d . . .
O7 O 0.12417(9) 0.30138(17) 0.31511(15) 0.0544(7) Uani 1 1 d . . .
O8 O 0.12051(6) 0.08501(14) 0.36065(12) 0.0361(5) Uani 1 1 d . . .
S1 S 0.11625(6) 0.28143(10) 0.20900(8) 0.0661(4) Uani 0.780(2) 1 d P A 1
S2 S 0.13352(3) 0.02684(6) 0.27314(5) 0.0466(2) Uani 1 1 d . A .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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
O3 Nd1 O7 81.73(6) 5_566 .
O3 Nd1 O6 74.29(5) 5_566 2_556
O7 Nd1 O6 138.88(7) . 2_556
O3 Nd1 O8 149.22(5) 5_566 .
O7 Nd1 O8 76.56(7) . .
O6 Nd1 O8 135.65(6) 2_556 .
O3 Nd1 O5 81.21(5) 5_566 8
O7 Nd1 O5 75.02(7) . 8
O6 Nd1 O5 131.50(5) 2_556 8
O8 Nd1 O5 72.32(5) . 8
O3 Nd1 O2 129.13(5) 5_566 .
O7 Nd1 O2 92.57(7) . .
O6 Nd1 O2 78.11(5) 2_556 .
O8 Nd1 O2 73.92(6) . .
O5 Nd1 O2 145.88(5) 8 .
O3 Nd1 O4 122.95(5) 5_566 3_545
O7 Nd1 O4 148.64(6) . 3_545
O6 Nd1 O4 71.33(5) 2_556 3_545
O8 Nd1 O4 72.88(5) . 3_545
O5 Nd1 O4 89.03(6) 8 3_545
O2 Nd1 O4 85.71(5) . 3_545
O3 Nd1 O1 79.40(5) 5_566 .
O7 Nd1 O1 71.10(7) . .
O6 Nd1 O1 71.98(5) 2_556 .
O8 Nd1 O1 112.98(5) . .
O5 Nd1 O1 142.88(6) 8 .
O2 Nd1 O1 51.50(6) . .
O4 Nd1 O1 128.04(5) 3_545 .
O3 Nd1 O3 76.32(5) 5_566 3_545
O7 Nd1 O3 137.65(6) . 3_545
O6 Nd1 O3 67.62(5) 2_556 3_545
O8 Nd1 O3 105.90(5) . 3_545
O5 Nd1 O3 66.21(4) 8 3_545
O2 Nd1 O3 129.26(5) . 3_545
O4 Nd1 O3 48.94(4) 3_545 3_545
O1 Nd1 O3 137.06(5) . 3_545
O3 Nd1 C1 104.19(6) 5_566 .
O7 Nd1 C1 80.91(7) . .
O6 Nd1 C1 73.45(6) 2_556 .
O8 Nd1 C1 93.71(6) . .
O5 Nd1 C1 154.34(5) 8 .
O2 Nd1 C1 25.96(6) . .
O4 Nd1 C1 107.72(6) 3_545 .
O1 Nd1 C1 25.54(6) . .
O3 Nd1 C1 139.39(5) 3_545 .
O3 Nd1 C15 99.78(5) 5_566 3_545
O7 Nd1 C15 151.71(7) . 3_545
O6 Nd1 C15 66.77(5) 2_556 3_545
O8 Nd1 C15 89.63(6) . 3_545
O5 Nd1 C15 77.30(5) 8 3_545
O2 Nd1 C15 107.36(5) . 3_545
O4 Nd1 C15 24.23(5) 3_545 3_545
O1 Nd1 C15 137.14(5) . 3_545
O3 Nd1 C15 24.72(5) 3_545 3_545
C1 Nd1 C15 125.14(6) . 3_545
O3 Nd1 Nd1 41.21(3) 5_566 7_556
O7 Nd1 Nd1 114.58(6) . 7_556
O6 Nd1 Nd1 65.27(4) 2_556 7_556
O8 Nd1 Nd1 133.97(4) . 7_556
O5 Nd1 Nd1 68.66(3) 8 7_556
O2 Nd1 Nd1 143.38(4) . 7_556
O4 Nd1 Nd1 82.91(3) 3_545 7_556
O1 Nd1 Nd1 112.80(4) . 7_556
O3 Nd1 Nd1 35.11(3) 3_545 7_556
C1 Nd1 Nd1 131.29(4) . 7_556
C15 Nd1 Nd1 58.98(4) 3_545 7_556
O1 C1 O2 121.8(2) . .
O1 C1 C2 119.2(2) . .
O2 C1 C2 119.1(2) . .
O1 C1 Nd1 62.37(12) . .
O2 C1 Nd1 59.38(11) . .
C2 C1 Nd1 177.83(16) . .
C7 C2 C3 118.8(2) . .
C7 C2 C1 121.2(2) . .
C3 C2 C1 119.9(2) . .
C4 C3 C2 118.7(2) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 122.3(2) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C6 C5 C4 118.1(2) . .
C6 C5 C8 123.3(2) . .
C4 C5 C8 118.5(2) . .
C7 C6 C5 119.5(2) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C2 C7 C6 122.4(2) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C13 C8 C9 119.61(19) . .
C13 C8 C5 122.1(2) . .
C9 C8 C5 118.3(2) . .
C8 C9 C10 120.6(2) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 118.7(2) . .
C11 C10 C14 122.03(18) . .
C9 C10 C14 119.25(19) . .
C12 C11 C10 120.63(18) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
C11 C12 C13 119.87(19) . .
C11 C12 C15 118.08(17) . .
C13 C12 C15 122.04(19) . .
C8 C13 C12 120.2(2) . .
C8 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
O6 C14 O5 126.2(2) . .
O6 C14 C10 117.81(19) . .
O5 C14 C10 116.03(18) . .
O3 C15 O4 120.87(18) . .
O3 C15 C12 120.29(17) . .
O4 C15 C12 118.84(18) . .
O3 C15 Nd1 65.97(10) . 3_455
O4 C15 Nd1 54.96(10) . 3_455
C12 C15 Nd1 173.32(14) . 3_455
S1 C16 H16A 109.5 . .
S1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
S1 C17 H17A 109.5 . .
S1 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S1 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
S2 C18 H18A 109.5 . .
S2 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
S2 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
S2 C19 H19A 109.5 . .
S2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
S2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C1 O1 Nd1 92.09(14) . .
C1 O2 Nd1 94.66(13) . .
C15 O3 Nd1 157.29(12) . 5_566
C15 O3 Nd1 89.31(11) . 3_455
Nd1 O3 Nd1 103.68(5) 5_566 3_455
C15 O4 Nd1 100.81(13) . 3_455
C14 O5 Nd1 132.17(14) . 8_456
C14 O6 Nd1 133.54(15) . 2_556
S1 O7 Nd1 134.16(15) . .
S2 O8 Nd1 132.43(10) . .
O7 S1 C17 96.4(3) . .
O7 S1 C16 105.2(3) . .
C17 S1 C16 100.3(4) . .
O8 S2 C19 106.13(15) . .
O8 S2 C18 105.29(14) . .
C19 S2 C18 98.31(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.4083(15) 5_566
Nd1 O7 2.442(2) .
Nd1 O6 2.4548(15) 2_556
Nd1 O8 2.4744(18) .
Nd1 O5 2.4775(15) 8
Nd1 O2 2.4934(16) .
Nd1 O4 2.5174(16) 3_545
Nd1 O1 2.5602(17) .
Nd1 O3 2.7585(13) 3_545
Nd1 C1 2.888(2) .
Nd1 C15 3.0201(19) 3_545
Nd1 Nd1 4.0684(2) 7_556
C1 O1 1.246(3) .
C1 O2 1.268(3) .
C1 C2 1.506(3) .
C2 C7 1.368(4) .
C2 C3 1.396(4) .
C3 C4 1.386(4) .
C3 H3 0.9300 .
C4 C5 1.389(4) .
C4 H4 0.9300 .
C5 C6 1.387(3) .
C5 C8 1.498(3) .
C6 C7 1.385(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C13 1.378(3) .
C8 C9 1.393(3) .
C9 C10 1.403(3) .
C9 H9 0.9300 .
C10 C11 1.388(3) .
C10 C14 1.508(3) .
C11 C12 1.387(3) .
C11 H11 0.9300 .
C12 C13 1.395(3) .
C12 C15 1.494(3) .
C13 H13 0.9300 .
C14 O6 1.219(3) .
C14 O5 1.279(3) .
C15 O3 1.263(3) .
C15 O4 1.262(2) .
C15 Nd1 3.0201(19) 3_455
C16 S1 1.656(7) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 S1 1.536(8) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 S2 1.808(3) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 S2 1.743(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O3 Nd1 2.4083(15) 5_566
O3 Nd1 2.7585(13) 3_455
O4 Nd1 2.5174(16) 3_455
O5 Nd1 2.4775(15) 8_456
O6 Nd1 2.4548(15) 2_556
O7 S1 1.460(2) .
O8 S2 1.5164(19) .
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 0.003 -0.009 -0.014 663.8 1.1
