#------------------------------------------------------------------------------
#$Date: 2021-03-18 12:27:51 +0200 (Thu, 18 Mar 2021) $
#$Revision: 263117 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561110.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_1561110
loop_
_publ_author_name
'Huang, Guo-Zhen'
'Zou, Xin'
'Zhu, Zhi-Biao'
'Deng, Zhao-Peng'
'Huo, Li-Hua'
'Gao, Shan'
_publ_section_title
;
 Syntheses and characterizations of secondary Pb--O bonding supported
 Pb(II)-sulfonate complexes
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              214
_journal_page_last               223
_journal_paper_doi               10.1016/j.jssc.2018.03.025
_journal_volume                  262
_journal_year                    2018
_chemical_formula_moiety         'C7 H8 O5 Pb S'
_chemical_formula_sum            'C7 H8 O5 Pb S'
_chemical_formula_weight         411.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.466(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1468(4)
_cell_length_b                   8.31308(15)
_cell_length_c                   9.0659(3)
_cell_measurement_reflns_used    3095
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.92
_cell_volume                     954.94(5)
_computing_cell_refinement
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis Pro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis Pro (Agilent, 2013)
;
_computing_molecular_graphics    '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_publication_material  '(K. Brandenburg, Diamond 3.1, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.1954
_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         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6867
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    17.878
_exptl_absorpt_correction_T_max  0.1886
_exptl_absorpt_correction_T_min  0.1172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis Pro (Agilent, 2013)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0254
_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)+(0.0211P)²+0.8389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                1678
_reflns_number_total             1870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-262-214.cif
_cod_data_source_block           complex1
_cod_original_cell_volume        954.94(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1561110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pb1 Pb 0.511862(18) 0.76914(3) 0.49995(3) 0.01914(9) Uani 1 1 d . . .
S1 S 0.33408(13) 0.99390(16) 0.17941(18) 0.0189(3) Uani 1 1 d . . .
O2 O 0.3892(3) 1.1468(5) 0.2289(5) 0.0260(11) Uani 1 1 d . . .
O1W O 0.4065(4) 0.5127(4) 0.3463(5) 0.0286(11) Uani 1 1 d . . .
H1W1 H 0.3530 0.5094 0.3821 0.043 Uiso 1 1 d R . .
H1W2 H 0.3855 0.5158 0.2492 0.043 Uiso 1 1 d R . .
O1 O 0.4087(3) 0.8591(5) 0.2103(5) 0.0251(10) Uani 1 1 d . . .
O3 O 0.2728(4) 0.9993(5) 0.0221(5) 0.0345(13) Uani 1 1 d . . .
O4 O 0.3877(3) 0.9758(4) 0.5250(5) 0.0183(9) Uani 1 1 d . . .
C1 C 0.2457(5) 0.9609(7) 0.2912(7) 0.0211(14) Uani 1 1 d . . .
C2 C 0.1389(5) 0.9353(7) 0.2196(8) 0.0257(15) Uani 1 1 d . . .
H2 H 0.1161 0.9419 0.1134 0.031 Uiso 1 1 calc R . .
C3 C 0.0668(5) 0.9011(7) 0.2986(8) 0.0269(16) Uani 1 1 d . . .
C4 C 0.1054(5) 0.8900(7) 0.4565(8) 0.0316(17) Uani 1 1 d . . .
H4 H 0.0589 0.8648 0.5143 0.038 Uiso 1 1 calc R . .
C5 C 0.2087(5) 0.9146(8) 0.5296(8) 0.0279(15) Uani 1 1 d . . .
H5 H 0.2301 0.9063 0.6357 0.033 Uiso 1 1 calc R . .
C6 C 0.2844(5) 0.9522(7) 0.4507(7) 0.0195(14) Uani 1 1 d . . .
C7 C -0.0484(5) 0.8750(9) 0.2208(9) 0.045(2) Uani 1 1 d . . .
H7A H -0.0552 0.8076 0.1327 0.067 Uiso 1 1 calc R . .
H7B H -0.0816 0.9767 0.1894 0.067 Uiso 1 1 calc R . .
H7C H -0.0817 0.8239 0.2907 0.067 Uiso 1 1 calc R . .
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'
Pb Pb -3.3944 10.1111 '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 Pb1 O4 78.22(15) . 3_676
O4 Pb1 O2 84.17(14) . 3_676
O4 Pb1 O2 73.37(13) 3_676 3_676
O4 Pb1 O1W 109.91(13) . .
O4 Pb1 O1W 144.68(14) 3_676 .
O2 Pb1 O1W 140.17(13) 3_676 .
O4 Pb1 O1 73.75(13) . .
O4 Pb1 O1 79.73(13) 3_676 .
O2 Pb1 O1 148.14(13) 3_676 .
O1W Pb1 O1 70.48(12) . .
O3 S1 O1 112.5(3) . .
O3 S1 O2 112.0(3) . .
O1 S1 O2 110.6(3) . .
O3 S1 C1 107.2(3) . .
O1 S1 C1 106.4(3) . .
O2 S1 C1 107.9(3) . .
S1 O2 Pb1 127.8(2) . 3_676
Pb1 O1W H1W1 101.0 . .
Pb1 O1W H1W2 119.2 . .
H1W1 O1W H1W2 108.8 . .
S1 O1 Pb1 122.1(2) . .
C6 O4 Pb1 117.4(3) . .
C6 O4 Pb1 123.4(3) . 3_676
Pb1 O4 Pb1 101.78(15) . 3_676
C2 C1 C6 121.0(6) . .
C2 C1 S1 119.5(5) . .
C6 C1 S1 119.4(5) . .
C3 C2 C1 122.8(7) . .
C3 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
C2 C3 C4 116.2(6) . .
C2 C3 C7 122.5(7) . .
C4 C3 C7 121.2(6) . .
C5 C4 C3 122.4(6) . .
C5 C4 H4 118.8 . .
C3 C4 H4 118.8 . .
C4 C5 C6 122.4(6) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
O4 C6 C1 122.9(6) . .
O4 C6 C5 121.9(6) . .
C1 C6 C5 115.2(6) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O4 2.422(4) .
Pb1 O4 2.540(4) 3_676
Pb1 O2 2.553(4) 3_676
Pb1 O1W 2.716(4) .
Pb1 O1 2.719(4) .
S1 O3 1.439(5) .
S1 O1 1.466(4) .
S1 O2 1.473(4) .
S1 C1 1.755(7) .
O2 Pb1 2.553(4) 3_676
O1W H1W1 0.8499 .
O1W H1W2 0.8500 .
O4 C6 1.360(7) .
O4 Pb1 2.540(4) 3_676
C1 C2 1.397(8) .
C1 C6 1.400(9) .
C2 C3 1.362(8) .
C2 H2 0.9300 .
C3 C4 1.388(9) .
C3 C7 1.506(9) .
C4 C5 1.358(9) .
C4 H4 0.9300 .
C5 C6 1.408(8) .
C5 H5 0.9300 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O3 0.85 1.86 2.671(6) 160.3 4_576
O1W H1W2 O4 0.85 2.04 2.859(6) 161.0 4_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O3 S1 O2 Pb1 170.4(3) . . . 3_676
O1 S1 O2 Pb1 -63.3(4) . . . 3_676
C1 S1 O2 Pb1 52.7(4) . . . 3_676
O3 S1 O1 Pb1 -167.8(3) . . . .
O2 S1 O1 Pb1 66.1(3) . . . .
C1 S1 O1 Pb1 -50.8(3) . . . .
O4 Pb1 O1 S1 6.1(2) . . . .
O4 Pb1 O1 S1 -74.5(3) 3_676 . . .
O2 Pb1 O1 S1 -41.9(4) 3_676 . . .
O1W Pb1 O1 S1 124.8(3) . . . .
O4 Pb1 O4 C6 137.9(5) 3_676 . . .
O2 Pb1 O4 C6 -147.9(4) 3_676 . . .
O1W Pb1 O4 C6 -6.3(4) . . . .
O1 Pb1 O4 C6 55.3(4) . . . .
O4 Pb1 O4 Pb1 0.0 3_676 . . 3_676
O2 Pb1 O4 Pb1 74.18(14) 3_676 . . 3_676
O1W Pb1 O4 Pb1 -144.19(14) . . . 3_676
O1 Pb1 O4 Pb1 -82.59(15) . . . 3_676
O3 S1 C1 C2 4.1(6) . . . .
O1 S1 C1 C2 -116.4(5) . . . .
O2 S1 C1 C2 124.9(5) . . . .
O3 S1 C1 C6 -179.2(5) . . . .
O1 S1 C1 C6 60.2(5) . . . .
O2 S1 C1 C6 -58.4(5) . . . .
C6 C1 C2 C3 0.1(10) . . . .
S1 C1 C2 C3 176.7(5) . . . .
C1 C2 C3 C4 -1.1(10) . . . .
C1 C2 C3 C7 179.5(6) . . . .
C2 C3 C4 C5 1.2(10) . . . .
C7 C3 C4 C5 -179.3(6) . . . .
C3 C4 C5 C6 -0.4(11) . . . .
Pb1 O4 C6 C1 -71.0(6) . . . .
Pb1 O4 C6 C1 57.2(7) 3_676 . . .
Pb1 O4 C6 C5 108.0(6) . . . .
Pb1 O4 C6 C5 -123.9(5) 3_676 . . .
C2 C1 C6 O4 179.8(5) . . . .
S1 C1 C6 O4 3.2(8) . . . .
C2 C1 C6 C5 0.8(9) . . . .
S1 C1 C6 C5 -175.9(4) . . . .
C4 C5 C6 O4 -179.6(6) . . . .
C4 C5 C6 C1 -0.6(9) . . . .
