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#$Date: 2021-04-27 10:48:20 +0300 (Tue, 27 Apr 2021) $
#$Revision: 264576 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562140.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_1562140
loop_
_publ_author_name
'Zhong, Jie-Cen'
'Wan, Fang'
'Sun, Yan-Qiong'
'Chen, Yi-Ping'
_publ_section_title
;
 Luminescent hybrid lanthanide sulfates and lanthanide
 sulfonate-carboxylates with 1,10-phenanthroline involving in-situ
 oxidation of 2-mercaptonbenzoic acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              14
_journal_page_last               20
_journal_paper_doi               10.1016/j.jssc.2014.08.037
_journal_volume                  221
_journal_year                    2015
_chemical_formula_sum            'C26 H17 N2 O7 S Sm'
_chemical_formula_weight         651.85
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                82.098(2)
_cell_angle_beta                 78.140(2)
_cell_angle_gamma                70.975(2)
_cell_formula_units_Z            2
_cell_length_a                   10.511(6)
_cell_length_b                   10.774(6)
_cell_length_c                   11.548(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1206.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11854
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    2.571
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_refine_diff_density_max         0.922
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0257
_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)+(0.0420P)²+1.7097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                5063
_reflns_number_total             5449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-221-14.cif
_cod_data_source_block           k
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1562140
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.136371(15) -0.007373(14) 0.856092(13) 0.02424(6) Uani 1 1 d . . .
S1 S 0.13056(10) -0.23494(9) 0.72133(8) 0.03579(19) Uani 1 1 d . . .
O1 O -0.0755(2) 0.1508(2) 0.8225(2) 0.0341(5) Uani 1 1 d . . .
O2 O -0.2354(2) 0.1316(3) 0.9800(2) 0.0365(5) Uani 1 1 d . . .
O3 O 0.0398(3) -0.0998(2) 0.7099(2) 0.0382(6) Uani 1 1 d . . .
O4 O 0.2316(3) -0.2358(3) 0.7929(3) 0.0436(6) Uani 1 1 d . . .
O5 O 0.1902(4) -0.2927(3) 0.6100(3) 0.0569(8) Uani 1 1 d . . .
O6 O -0.0172(2) -0.1176(2) 0.9568(2) 0.0305(5) Uani 1 1 d . . .
O7 O -0.1736(3) -0.1855(3) 1.0763(2) 0.0408(6) Uani 1 1 d . . .
N1 N 0.3923(3) -0.0168(3) 0.7962(3) 0.0342(6) Uani 1 1 d . . .
N2 N 0.2067(3) 0.1031(3) 0.6514(2) 0.0347(6) Uani 1 1 d . . .
C1 C -0.1967(3) 0.1827(3) 0.8792(3) 0.0301(7) Uani 1 1 d . . .
C2 C -0.3024(4) 0.2897(3) 0.8225(3) 0.0326(7) Uani 1 1 d . . .
C3 C -0.2775(4) 0.3276(4) 0.7030(3) 0.0417(8) Uani 1 1 d . . .
H3 H -0.1930 0.2885 0.6578 0.050 Uiso 1 1 calc R . .
C4 C -0.3765(5) 0.4231(4) 0.6496(4) 0.0516(10) Uani 1 1 d . . .
H4 H -0.3589 0.4466 0.5688 0.062 Uiso 1 1 calc R . .
C5 C -0.5001(5) 0.4829(5) 0.7157(5) 0.0624(13) Uani 1 1 d . . .
H5 H -0.5679 0.5451 0.6795 0.075 Uiso 1 1 calc R . .
C6 C -0.5238(5) 0.4505(5) 0.8369(5) 0.0666(14) Uani 1 1 d . . .
H6 H -0.6054 0.4955 0.8828 0.080 Uiso 1 1 calc R . .
C7 C -0.4276(4) 0.3523(4) 0.8900(4) 0.0511(10) Uani 1 1 d . . .
H7 H -0.4463 0.3278 0.9705 0.061 Uiso 1 1 calc R . .
C8 C 0.4824(4) -0.0735(4) 0.8673(4) 0.0457(9) Uani 1 1 d . . .
H8 H 0.4564 -0.1212 0.9363 0.055 Uiso 1 1 calc R . .
C9 C 0.6166(4) -0.0646(5) 0.8429(5) 0.0586(12) Uani 1 1 d . . .
H9 H 0.6764 -0.1047 0.8960 0.070 Uiso 1 1 calc R . .
C10 C 0.6581(4) 0.0023(5) 0.7422(4) 0.0509(10) Uani 1 1 d . . .
H10 H 0.7472 0.0062 0.7239 0.061 Uiso 1 1 calc R . .
C11 C 0.5646(4) 0.0660(4) 0.6656(4) 0.0429(9) Uani 1 1 d . . .
C12 C 0.5982(5) 0.1393(5) 0.5580(4) 0.0554(12) Uani 1 1 d . . .
H12 H 0.6861 0.1462 0.5370 0.066 Uiso 1 1 calc R . .
C13 C 0.5083(6) 0.1982(5) 0.4868(4) 0.0591(13) Uani 1 1 d . . .
H13 H 0.5347 0.2449 0.4172 0.071 Uiso 1 1 calc R . .
C14 C 0.3715(5) 0.1916(4) 0.5145(3) 0.0463(9) Uani 1 1 d . . .
C15 C 0.3332(4) 0.1183(3) 0.6208(3) 0.0348(7) Uani 1 1 d . . .
C16 C 0.4324(4) 0.0543(3) 0.6965(3) 0.0354(7) Uani 1 1 d . . .
C17 C 0.2725(6) 0.2504(5) 0.4437(4) 0.0630(13) Uani 1 1 d . . .
H17 H 0.2923 0.3016 0.3749 0.076 Uiso 1 1 calc R . .
C18 C 0.1467(6) 0.2334(5) 0.4746(4) 0.0607(12) Uani 1 1 d . . .
H18 H 0.0808 0.2716 0.4267 0.073 Uiso 1 1 calc R . .
C19 C 0.1182(4) 0.1580(4) 0.5788(3) 0.0463(9) Uani 1 1 d . . .
H19 H 0.0325 0.1458 0.5983 0.056 Uiso 1 1 calc R . .
C20 C -0.0859(3) -0.1972(3) 0.9839(3) 0.0274(6) Uani 1 1 d . . .
C21 C -0.0642(3) -0.3074(3) 0.9078(3) 0.0299(7) Uani 1 1 d . . .
C22 C -0.1436(5) -0.3905(4) 0.9512(4) 0.0452(9) Uani 1 1 d . . .
H22 H -0.2077 -0.3716 1.0202 0.054 Uiso 1 1 calc R . .
C23 C -0.1294(5) -0.5004(4) 0.8944(4) 0.0539(11) Uani 1 1 d . . .
H23 H -0.1841 -0.5539 0.9248 0.065 Uiso 1 1 calc R . .
C24 C -0.0349(5) -0.5300(4) 0.7934(4) 0.0529(11) Uani 1 1 d . . .
H24 H -0.0240 -0.6048 0.7560 0.063 Uiso 1 1 calc R . .
C25 C 0.0447(5) -0.4485(4) 0.7469(4) 0.0444(9) Uani 1 1 d . . .
H25 H 0.1090 -0.4693 0.6783 0.053 Uiso 1 1 calc R . .
C26 C 0.0296(4) -0.3356(3) 0.8018(3) 0.0327(7) Uani 1 1 d . . .
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'
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'
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'
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
O6 Sm1 O2 74.26(9) . 2_557
O6 Sm1 O1 79.52(9) . .
O2 Sm1 O1 137.88(9) 2_557 .
O6 Sm1 O4 74.30(9) . .
O2 Sm1 O4 76.21(10) 2_557 .
O1 Sm1 O4 127.09(9) . .
O6 Sm1 O7 125.76(8) . 2_557
O2 Sm1 O7 86.57(10) 2_557 2_557
O1 Sm1 O7 82.65(9) . 2_557
O4 Sm1 O7 149.02(9) . 2_557
O6 Sm1 N2 141.79(9) . .
O2 Sm1 N2 139.92(10) 2_557 .
O1 Sm1 N2 78.27(9) . .
O4 Sm1 N2 95.25(10) . .
O7 Sm1 N2 81.46(10) 2_557 .
O6 Sm1 O6 75.02(9) . 2_557
O2 Sm1 O6 71.81(9) 2_557 2_557
O1 Sm1 O6 69.88(8) . 2_557
O4 Sm1 O6 140.40(9) . 2_557
O7 Sm1 O6 50.75(8) 2_557 2_557
N2 Sm1 O6 124.29(9) . 2_557
O6 Sm1 O3 68.60(9) . .
O2 Sm1 O3 124.85(9) 2_557 .
O1 Sm1 O3 72.23(9) . .
O4 Sm1 O3 55.62(9) . .
O7 Sm1 O3 148.50(9) 2_557 .
N2 Sm1 O3 75.17(10) . .
O6 Sm1 O3 131.08(9) 2_557 .
O6 Sm1 N1 145.82(9) . .
O2 Sm1 N1 76.79(9) 2_557 .
O1 Sm1 N1 134.65(9) . .
O4 Sm1 N1 81.52(9) . .
O7 Sm1 N1 69.44(9) 2_557 .
N2 Sm1 N1 63.18(9) . .
O6 Sm1 N1 112.44(8) 2_557 .
O3 Sm1 N1 116.11(9) . .
O6 Sm1 C20 100.61(9) . 2_557
O2 Sm1 C20 78.39(10) 2_557 2_557
O1 Sm1 C20 74.71(9) . 2_557
O4 Sm1 C20 154.53(9) . 2_557
O7 Sm1 C20 25.16(8) 2_557 2_557
N2 Sm1 C20 102.98(10) . 2_557
O6 Sm1 C20 25.59(8) 2_557 2_557
O3 Sm1 C20 146.55(9) . 2_557
N1 Sm1 C20 90.90(9) . 2_557
O6 Sm1 S1 66.62(7) . .
O2 Sm1 S1 99.68(8) 2_557 .
O1 Sm1 S1 99.39(7) . .
O4 Sm1 S1 27.83(7) . .
O7 Sm1 S1 167.51(6) 2_557 .
N2 Sm1 S1 86.87(8) . .
O6 Sm1 S1 141.51(5) 2_557 .
O3 Sm1 S1 27.97(6) . .
N1 Sm1 S1 101.28(7) . .
C20 Sm1 S1 166.95(7) 2_557 .
O6 Sm1 Sm1 39.64(6) . 2_557
O2 Sm1 Sm1 68.36(7) 2_557 2_557
O1 Sm1 Sm1 70.36(7) . 2_557
O4 Sm1 Sm1 110.28(7) . 2_557
O7 Sm1 Sm1 86.12(6) 2_557 2_557
N2 Sm1 Sm1 147.46(7) . 2_557
O6 Sm1 Sm1 35.38(5) 2_557 2_557
O3 Sm1 Sm1 102.43(7) . 2_557
N1 Sm1 Sm1 138.41(7) . 2_557
C20 Sm1 Sm1 60.97(7) 2_557 2_557
S1 Sm1 Sm1 106.21(3) . 2_557
O5 S1 O3 113.95(19) . .
O5 S1 O4 113.74(19) . .
O3 S1 O4 107.69(15) . .
O5 S1 C26 105.24(17) . .
O3 S1 C26 107.78(16) . .
O4 S1 C26 108.15(17) . .
O5 S1 Sm1 139.30(13) . .
O3 S1 Sm1 56.08(11) . .
O4 S1 Sm1 52.08(10) . .
C26 S1 Sm1 115.41(12) . .
C1 O1 Sm1 135.2(2) . .
C1 O2 Sm1 138.1(2) . 2_557
S1 O3 Sm1 95.95(13) . .
S1 O4 Sm1 100.08(14) . .
C20 O6 Sm1 162.6(2) . .
C20 O6 Sm1 92.43(19) . 2_557
Sm1 O6 Sm1 104.98(9) . 2_557
C20 O7 Sm1 97.05(19) . 2_557
C8 N1 C16 117.4(3) . .
C8 N1 Sm1 122.3(2) . .
C16 N1 Sm1 119.6(2) . .
C19 N2 C15 118.1(3) . .
C19 N2 Sm1 121.4(2) . .
C15 N2 Sm1 120.1(2) . .
O2 C1 O1 125.1(3) . .
O2 C1 C2 117.5(3) . .
O1 C1 C2 117.4(3) . .
C3 C2 C7 119.0(3) . .
C3 C2 C1 120.8(3) . .
C7 C2 C1 120.3(3) . .
C2 C3 C4 120.9(4) . .
C5 C4 C3 120.0(4) . .
C4 C5 C6 119.6(4) . .
C7 C6 C5 120.6(4) . .
C6 C7 C2 119.7(4) . .
N1 C8 C9 122.9(4) . .
C10 C9 C8 119.8(4) . .
C9 C10 C11 119.0(4) . .
C10 C11 C16 117.9(4) . .
C10 C11 C12 123.2(4) . .
C16 C11 C12 118.9(4) . .
C13 C12 C11 122.1(4) . .
C12 C13 C14 121.6(4) . .
C17 C14 C15 117.1(4) . .
C17 C14 C13 124.5(4) . .
C15 C14 C13 118.4(4) . .
N2 C15 C14 122.1(4) . .
N2 C15 C16 118.6(3) . .
C14 C15 C16 119.2(3) . .
N1 C16 C11 122.9(4) . .
N1 C16 C15 117.3(3) . .
C11 C16 C15 119.8(4) . .
C18 C17 C14 120.3(4) . .
C17 C18 C19 119.1(4) . .
N2 C19 C18 123.3(4) . .
O7 C20 O6 119.8(3) . .
O7 C20 C21 118.7(3) . .
O6 C20 C21 121.5(3) . .
O7 C20 Sm1 57.79(17) . 2_557
O6 C20 Sm1 61.98(17) . 2_557
C21 C20 Sm1 176.3(2) . 2_557
C22 C21 C26 118.4(3) . .
C22 C21 C20 115.1(3) . .
C26 C21 C20 126.5(3) . .
C23 C22 C21 121.7(4) . .
C24 C23 C22 119.9(4) . .
C23 C24 C25 119.9(4) . .
C24 C25 C26 120.9(4) . .
C25 C26 C21 119.2(3) . .
C25 C26 S1 114.3(3) . .
C21 C26 S1 126.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.338(2) .
Sm1 O2 2.379(3) 2_557
Sm1 O1 2.390(3) .
Sm1 O4 2.486(3) .
Sm1 O7 2.486(3) 2_557
Sm1 N2 2.576(3) .
Sm1 O6 2.577(3) 2_557
Sm1 O3 2.588(3) .
Sm1 N1 2.608(3) .
Sm1 C20 2.916(3) 2_557
Sm1 S1 3.1020(16) .
Sm1 Sm1 3.9016(19) 2_557
S1 O5 1.438(3) .
S1 O3 1.463(3) .
S1 O4 1.471(3) .
S1 C26 1.798(4) .
O1 C1 1.266(4) .
O2 C1 1.265(4) .
O2 Sm1 2.379(3) 2_557
O6 C20 1.261(4) .
O6 Sm1 2.577(3) 2_557
O7 C20 1.249(4) .
O7 Sm1 2.486(3) 2_557
N1 C8 1.323(5) .
N1 C16 1.363(5) .
N2 C19 1.320(5) .
N2 C15 1.361(5) .
C1 C2 1.499(5) .
C2 C3 1.381(5) .
C2 C7 1.392(5) .
C3 C4 1.383(5) .
C4 C5 1.366(7) .
C5 C6 1.387(7) .
C6 C7 1.377(6) .
C8 C9 1.413(6) .
C9 C10 1.352(7) .
C10 C11 1.403(6) .
C11 C16 1.404(5) .
C11 C12 1.423(6) .
C12 C13 1.326(7) .
C13 C14 1.431(7) .
C14 C17 1.389(7) .
C14 C15 1.424(5) .
C15 C16 1.438(5) .
C17 C18 1.362(7) .
C18 C19 1.393(6) .
C20 C21 1.505(4) .
C20 Sm1 2.916(3) 2_557
C21 C22 1.392(5) .
C21 C26 1.405(5) .
C22 C23 1.383(5) .
C23 C24 1.366(7) .
C24 C25 1.388(6) .
C25 C26 1.397(5) .
