#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:18:41 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180499 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/68/7216806.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_7216806
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 O9 S2 Sm'
_chemical_formula_weight         607.83
_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                 99.153(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8112(8)
_cell_length_b                   13.7461(4)
_cell_length_c                   13.6627(4)
_cell_measurement_reflns_used    3792
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1210
_cell_measurement_theta_min      2.3544
_cell_volume                     4600.4(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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9536
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  0.8082
_exptl_absorpt_correction_T_min  0.6646
_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    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_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         2.038
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0630P)²+22.0125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3645
_reflns_number_total             4282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00158c1.cif
_cod_data_source_block           8
_cod_database_code               7216806
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
Sm1 Sm 0.170233(5) 0.215478(8) 0.461044(8) 0.01288(3) Uani 1 1 d . . .
C1 C 0.07530(10) 0.28048(17) 0.53748(18) 0.0207(7) Uani 1 1 d . . .
C2 C 0.02402(10) 0.31182(19) 0.57474(18) 0.0216(6) Uani 1 1 d . . .
C3 C -0.01422(12) 0.2436(2) 0.5932(3) 0.0406(8) Uani 1 1 d . . .
H3 H -0.0068 0.1776 0.5886 0.049 Uiso 1 1 calc R . .
C4 C -0.06371(13) 0.2737(2) 0.6185(3) 0.0480(10) Uani 1 1 d . . .
H4 H -0.0893 0.2272 0.6298 0.058 Uiso 1 1 calc R . .
C5 C -0.07590(10) 0.37206(18) 0.62747(18) 0.0237(7) Uani 1 1 d . . .
C6 C -0.03678(11) 0.4398(2) 0.6107(2) 0.0290(7) Uani 1 1 d . . .
H6 H -0.0436 0.5060 0.6157 0.035 Uiso 1 1 calc R . .
C7 C 0.01269(11) 0.4080(2) 0.5862(2) 0.0303(7) Uani 1 1 d . . .
H7 H 0.0390 0.4539 0.5774 0.036 Uiso 1 1 calc R . .
C8 C -0.13064(10) 0.39993(18) 0.65019(19) 0.0226(7) Uani 1 1 d . . .
C9 C -0.15381(10) 0.34657(19) 0.71914(18) 0.0237(7) Uani 1 1 d . . .
H9 H -0.1332 0.2982 0.7550 0.028 Uiso 1 1 calc R . .
C10 C -0.20665(10) 0.36301(17) 0.73630(17) 0.0198(6) Uani 1 1 d . . .
C11 C -0.23812(10) 0.43346(17) 0.67997(18) 0.0215(6) Uani 1 1 d . . .
H11 H -0.2746 0.4421 0.6864 0.026 Uiso 1 1 calc R . .
C12 C -0.21438(10) 0.49103(16) 0.61371(17) 0.0177(6) Uani 1 1 d . . .
C13 C -0.16114(10) 0.47529(17) 0.60036(17) 0.0200(6) Uani 1 1 d . . .
H13 H -0.1454 0.5153 0.5578 0.024 Uiso 1 1 calc R . .
C14 C -0.22871(10) 0.30712(18) 0.81685(18) 0.0192(6) Uani 1 1 d . . .
C15 C -0.24922(10) 0.56970(16) 0.55873(16) 0.0160(6) Uani 1 1 d . . .
C16 C 0.0575(3) 0.3373(8) 0.1609(7) 0.162(3) Uani 0.771(3) 1 d P A 1
H16A H 0.0271 0.3038 0.1810 0.243 Uiso 0.771(3) 1 calc PR A 1
H16B H 0.0537 0.3372 0.0898 0.243 Uiso 0.771(3) 1 calc PR A 1
H16C H 0.0583 0.4032 0.1844 0.243 Uiso 0.771(3) 1 calc PR A 1
C17 C 0.1585(3) 0.3514(7) 0.1867(7) 0.162(3) Uani 0.771(3) 1 d P A 1
H17A H 0.1944 0.3252 0.2078 0.243 Uiso 0.771(3) 1 calc PR A 1
H17B H 0.1547 0.4112 0.2212 0.243 Uiso 0.771(3) 1 calc PR A 1
H17C H 0.1534 0.3634 0.1167 0.243 Uiso 0.771(3) 1 calc PR A 1
C18 C 0.18057(19) -0.0663(3) 0.3271(3) 0.0754(15) Uani 1 1 d . . .
H18A H 0.2154 -0.0377 0.3513 0.113 Uiso 1 1 calc R . .
H18B H 0.1846 -0.1138 0.2773 0.113 Uiso 1 1 calc R . .
H18C H 0.1666 -0.0972 0.3809 0.113 Uiso 1 1 calc R . .
C19 C 0.0770(2) -0.0459(3) 0.2372(4) 0.0826(16) Uani 1 1 d . . .
H19A H 0.0643 -0.0717 0.2948 0.124 Uiso 1 1 calc R . .
H19B H 0.0869 -0.0984 0.1974 0.124 Uiso 1 1 calc R . .
H19C H 0.0485 -0.0082 0.1992 0.124 Uiso 1 1 calc R . .
O1 O 0.10696(7) 0.34308(13) 0.51399(15) 0.0334(5) Uani 1 1 d . . .
O2 O 0.08439(7) 0.18995(13) 0.52822(14) 0.0287(5) Uani 1 1 d . . .
O3 O -0.22727(7) 0.64462(11) 0.53041(12) 0.0215(4) Uani 1 1 d . . .
O4 O -0.30037(7) 0.55892(12) 0.54345(13) 0.0242(5) Uani 1 1 d . . .
O5 O -0.27694(7) 0.32743(14) 0.83011(13) 0.0275(5) Uani 1 1 d . . .
O6 O -0.19809(7) 0.24671(13) 0.86404(12) 0.0214(4) Uani 1 1 d . . .
O7 O 0.12500(11) 0.29888(16) 0.31574(17) 0.0527(8) Uani 1 1 d . . .
O8 O 0.12079(8) 0.08572(14) 0.36104(15) 0.0355(6) Uani 1 1 d . . .
S1 S 0.11667(7) 0.28005(10) 0.20949(9) 0.0672(5) Uani 0.771(3) 1 d P A 1
S2 S 0.13348(4) 0.02764(7) 0.27387(7) 0.0546(3) 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'
Sm Sm -0.1638 3.4418 '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 Sm1 O7 81.45(7) 5_566 .
O3 Sm1 O6 74.56(6) 5_566 2_556
O7 Sm1 O6 138.78(7) . 2_556
O3 Sm1 O5 81.23(6) 5_566 8
O7 Sm1 O5 75.30(8) . 8
O6 Sm1 O5 131.44(6) 2_556 8
O3 Sm1 O8 148.83(6) 5_566 .
O7 Sm1 O8 76.17(7) . .
O6 Sm1 O8 135.92(6) 2_556 .
O5 Sm1 O8 72.35(6) 8 .
O3 Sm1 O2 129.54(6) 5_566 .
O7 Sm1 O2 93.29(8) . .
O6 Sm1 O2 77.66(6) 2_556 .
O5 Sm1 O2 145.89(6) 8 .
O8 Sm1 O2 73.73(7) . .
O3 Sm1 O4 123.26(6) 5_566 3_545
O7 Sm1 O4 148.25(7) . 3_545
O6 Sm1 O4 71.86(6) 2_556 3_545
O5 Sm1 O4 88.27(6) 8 3_545
O8 Sm1 O4 72.98(6) . 3_545
O2 Sm1 O4 85.24(6) . 3_545
O3 Sm1 O1 79.47(6) 5_566 .
O7 Sm1 O1 71.18(8) . .
O6 Sm1 O1 71.81(6) 2_556 .
O5 Sm1 O1 143.30(6) 8 .
O8 Sm1 O1 112.61(6) . .
O2 Sm1 O1 51.95(6) . .
O4 Sm1 O1 128.37(6) 3_545 .
O3 Sm1 O3 76.05(5) 5_566 3_545
O7 Sm1 O3 137.49(8) . 3_545
O6 Sm1 O3 67.58(6) 2_556 3_545
O5 Sm1 O3 66.01(5) 8 3_545
O8 Sm1 O3 106.72(6) . 3_545
O2 Sm1 O3 128.75(6) . 3_545
O4 Sm1 O3 49.27(5) 3_545 3_545
O1 Sm1 O3 136.73(5) . 3_545
O3 Sm1 C1 104.29(6) 5_566 .
O7 Sm1 C1 81.36(8) . .
O6 Sm1 C1 72.96(6) 2_556 .
O5 Sm1 C1 154.99(6) 8 .
O8 Sm1 C1 93.58(7) . .
O2 Sm1 C1 26.32(6) . .
O4 Sm1 C1 107.69(7) 3_545 .
O1 Sm1 C1 25.63(6) . .
O3 Sm1 C1 138.93(6) 3_545 .
O3 Sm1 C15 99.77(6) 5_566 3_545
O7 Sm1 C15 151.30(8) . 3_545
O6 Sm1 C15 67.18(6) 2_556 3_545
O5 Sm1 C15 76.56(6) 8 3_545
O8 Sm1 C15 90.05(6) . 3_545
O2 Sm1 C15 107.04(6) . 3_545
O4 Sm1 C15 24.48(6) 3_545 3_545
O1 Sm1 C15 137.44(6) . 3_545
O3 Sm1 C15 24.80(6) 3_545 3_545
C1 Sm1 C15 125.15(7) . 3_545
O3 Sm1 Sm1 41.23(4) 5_566 7_556
O7 Sm1 Sm1 114.41(7) . 7_556
O6 Sm1 Sm1 65.44(4) 2_556 7_556
O5 Sm1 Sm1 68.54(4) 8 7_556
O8 Sm1 Sm1 134.33(5) . 7_556
O2 Sm1 Sm1 143.10(4) . 7_556
O4 Sm1 Sm1 83.08(4) 3_545 7_556
O1 Sm1 Sm1 112.77(4) . 7_556
O3 Sm1 Sm1 34.81(3) 3_545 7_556
C1 Sm1 Sm1 131.09(5) . 7_556
C15 Sm1 Sm1 58.88(4) 3_545 7_556
O1 C1 O2 121.5(2) . .
O1 C1 C2 119.5(2) . .
O2 C1 C2 119.0(2) . .
O1 C1 Sm1 62.06(14) . .
O2 C1 Sm1 59.40(13) . .
C2 C1 Sm1 177.64(17) . .
C7 C2 C3 118.3(3) . .
C7 C2 C1 121.1(2) . .
C3 C2 C1 120.5(2) . .
C2 C3 C4 120.1(3) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 121.5(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 117.9(3) . .
C6 C5 C8 123.0(2) . .
C4 C5 C8 119.0(2) . .
C5 C6 C7 119.6(2) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C2 C7 C6 122.5(3) . .
C2 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C9 C8 C13 118.2(2) . .
C9 C8 C5 119.7(2) . .
C13 C8 C5 122.1(2) . .
C10 C9 C8 122.2(2) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 118.7(2) . .
C9 C10 C14 120.1(2) . .
C11 C10 C14 121.2(2) . .
C10 C11 C12 119.5(2) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C13 C12 C11 120.5(2) . .
C13 C12 C15 122.1(2) . .
C11 C12 C15 117.4(2) . .
C12 C13 C8 120.6(2) . .
C12 C13 H13 119.7 . .
C8 C13 H13 119.7 . .
O6 C14 O5 126.1(2) . .
O6 C14 C10 117.2(2) . .
O5 C14 C10 116.7(2) . .
O3 C15 O4 121.3(2) . .
O3 C15 C12 120.0(2) . .
O4 C15 C12 118.7(2) . .
O3 C15 Sm1 66.69(12) . 3_455
O4 C15 Sm1 54.66(11) . 3_455
C12 C15 Sm1 172.86(17) . 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 Sm1 92.31(15) . .
C1 O2 Sm1 94.28(15) . .
C15 O3 Sm1 158.78(15) . 5_566
C15 O3 Sm1 88.51(14) . 3_455
Sm1 O3 Sm1 103.95(5) 5_566 3_455
C15 O4 Sm1 100.85(14) . 3_455
C14 O5 Sm1 132.58(15) . 8_456
C14 O6 Sm1 133.66(16) . 2_556
S1 O7 Sm1 135.26(15) . .
S2 O8 Sm1 132.53(12) . .
O7 S1 C17 95.6(4) . .
O7 S1 C16 106.5(4) . .
C17 S1 C16 101.5(5) . .
O8 S2 C19 106.01(19) . .
O8 S2 C18 105.20(17) . .
C19 S2 C18 98.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O3 2.3795(16) 5_566
Sm1 O7 2.410(2) .
Sm1 O6 2.4182(16) 2_556
Sm1 O5 2.4519(18) 8
Sm1 O8 2.4536(19) .
Sm1 O2 2.4747(19) .
Sm1 O4 2.4839(16) 3_545
Sm1 O1 2.5348(19) .
Sm1 O3 2.7472(17) 3_545
Sm1 C1 2.867(3) .
Sm1 C15 2.990(2) 3_545
Sm1 Sm1 4.0449(3) 7_556
C1 O1 1.241(3) .
C1 O2 1.275(3) .
C1 C2 1.507(4) .
C2 C7 1.366(4) .
C2 C3 1.385(4) .
C3 C4 1.391(5) .
C3 H3 0.9300 .
C4 C5 1.395(4) .
C4 H4 0.9300 .
C5 C6 1.390(4) .
C5 C8 1.491(4) .
C6 C7 1.393(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.389(4) .
C8 C13 1.395(3) .
C9 C10 1.387(4) .
C9 H9 0.9300 .
C10 C11 1.396(3) .
C10 C14 1.514(4) .
C11 C12 1.401(3) .
C11 H11 0.9300 .
C12 C13 1.379(4) .
C12 C15 1.508(3) .
C13 H13 0.9300 .
C14 O6 1.236(3) .
C14 O5 1.270(3) .
C15 O3 1.255(3) .
C15 O4 1.262(3) .
C15 Sm1 2.990(2) 3_455
C16 S1 1.705(9) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 S1 1.496(10) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 S2 1.814(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 S2 1.736(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O3 Sm1 2.3795(16) 5_566
O3 Sm1 2.7472(17) 3_455
O4 Sm1 2.4839(16) 3_455
O5 Sm1 2.4519(18) 8_456
O6 Sm1 2.4182(16) 2_556
O7 S1 1.457(3) .
O8 S2 1.508(2) .
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
