#------------------------------------------------------------------------------
#$Date: 2022-08-06 13:33:54 +0200 (Sat 06 de Aug de 2022) $
#$Revision: 277088 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/71/1567179.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_1567179
loop_
_publ_author_name
'Li, Yang'
'Cheng, Xiuyan'
'Li, Ze'
'Jin, Yigang'
'Sun, Yimeng'
'Zou, Ye'
'Liu, Liyao'
'Duan, Ran'
'Zhang, Jianling'
'Xu, Wei'
_publ_section_title
;
 Two highly crystalline coordination polymers with two-dimensional PbS
 networks for photocatalytic synthesis of imines
;
_journal_issue                   15
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              4851
_journal_page_last               4856
_journal_paper_doi               10.1039/D2CY00797E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C12 H10 O2 Pb S2'
_chemical_formula_weight         457.52
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.5358
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1207
_cell_length_b                   5.2004
_cell_length_c                   7.6325
_cell_measurement_temperature    293
_cell_volume                     597.372
_diffrn_ambient_temperature      293
_diffrn_measurement_device       CuKα1
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    30.612
_exptl_crystal_density_diffrn    2.544
_exptl_crystal_F_000             424
_pd_char_colour                  brown
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        120.000
_pd_meas_2theta_range_min        4.000
_pd_meas_number_of_points        11601
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        120
_pd_proc_2theta_range_min        4
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0685
_pd_proc_ls_prof_wR_expected     0.0952
_pd_proc_ls_prof_wR_factor       0.0952
_refine_ls_goodness_of_fit_all   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0289
_refine_ls_shift/su_mean         0.0073
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0637
_refine_ls_wR_factor_gt          0.0627
_cod_data_source_file            d2cy00797e2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567179--1567180.cif.
;
_cod_original_cell_volume        597.367
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C12 H10 O2 Pb1 S2'
_cod_database_code               1567179
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 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_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1205(10) 0.591(4) 0.241(4) Uiso 0.038 4 1 d . . .
C2 C 0.1834(11) 0.782(4) 0.290(4) Uiso 0.038 4 1 d . . .
C3 C 0.2717(10) 0.751(4) 0.253(3) Uiso 0.038 4 1 d . . .
C4 C 0.2969(10) 0.529(4) 0.166(4) Uiso 0.038 4 1 d . . .
C5 C 0.2339(11) 0.339(4) 0.116(4) Uiso 0.038 4 1 d . . .
C6 C 0.1457(10) 0.370(4) 0.154(4) Uiso 0.038 4 1 d . . .
O1 O 0.031(3) 0.635(5) 0.238(5) Uiso 0.038 4 1 d . . .
S1 S 0.4220(8) 0.454(3) 0.1242(16) Uiso 0.011 4 1 d . . .
Pb1 Pb 0.5 0.5 0.5 Uiso 0.011 2 1 d . . .
H1c2 H 0.166151 0.93351 0.350056 Uiso 0.0456 4 1 d . . .
H1c3 H 0.314821 0.881456 0.28664 Uiso 0.0456 4 1 d . . .
H1c5 H 0.251225 0.187088 0.056903 Uiso 0.0456 4 1 d . . .
H1c6 H 0.102547 0.239277 0.120151 Uiso 0.0456 4 1 d . . .
H1 H 0.014149 0.767 0.288418 Uiso 0.0456 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0191 0.0096 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0516 0.0335 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Pb -4.0837 8.6878 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.3357 0.5642 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . . 120.0(17) ?
C2 C1 O1 . . . 122(2) ?
C6 C1 O1 . . . 116(2) ?
C1 C2 C3 . . . 120(2) ?
C1 C2 H1c2 . . . 120 ?
C3 C2 H1c2 . . . 120 ?
C2 C3 C4 . . . 120.0(17) ?
C2 C3 H1c3 . . . 120 ?
C4 C3 H1c3 . . . 120 ?
C3 C4 C5 . . . 120.0(17) ?
C3 C4 S1 . . . 123.0(13) ?
C5 C4 S1 . . . 116.8(16) ?
C4 C5 C6 . . . 120(2) ?
C4 C5 H1c5 . . . 120 ?
C6 C5 H1c5 . . . 120 ?
C1 C6 C5 . . . 120.0(17) ?
C1 C6 H1c6 . . . 120 ?
C5 C6 H1c6 . . . 120 ?
C1 O1 H1 . . . 119(3) ?
C4 S1 Pb1 . . . 97.1(9) ?
C4 S1 Pb1 . . 2_645 130.4(9) ?
C4 S1 Pb1 . . 2_655 104.7(8) ?
Pb1 S1 Pb1 . . 2_645 104.3(4) ?
Pb1 S1 Pb1 . . 2_655 95.1(4) ?
Pb1 S1 Pb1 2_645 . 2_655 117.0(4) ?
S1 Pb1 S1 . . 2_645 76.9(3) ?
S1 Pb1 S1 . . 2_655 83.4(4) ?
S1 Pb1 S1 . . 3_666 180 ?
S1 Pb1 S1 . . 4_555 96.6(4) ?
S1 Pb1 S1 . . 4_565 103.1(3) ?
S1 Pb1 S1 2_645 . 2_655 117.0(4) ?
S1 Pb1 S1 2_645 . 3_666 103.1(3) ?
S1 Pb1 S1 2_645 . 4_555 63.0(4) ?
S1 Pb1 S1 2_645 . 4_565 180 ?
S1 Pb1 S1 2_655 . 3_666 96.6(4) ?
S1 Pb1 S1 2_655 . 4_555 180 ?
S1 Pb1 S1 2_655 . 4_565 63.0(4) ?
S1 Pb1 S1 3_666 . 4_555 83.4(4) ?
S1 Pb1 S1 3_666 . 4_565 76.9(3) ?
S1 Pb1 S1 4_555 . 4_565 117.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.40(3) ?
C1 C6 . . 1.40(3) ?
C1 O1 . . 1.36(4) ?
C2 C3 . . 1.40(3) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.40(3) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.40(3) ?
C4 S1 . . 1.99(2) ?
C5 C6 . . 1.40(3) ?
C5 H1c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
O1 H1 . . 0.84(3) ?
S1 Pb1 . . 3.003(12) ?
S1 Pb1 . 2_645 2.844(14) ?
S1 Pb1 . 2_655 3.250(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H1c2 C5 . . 4_565 0.96 2.49 3.21(4) 132.02 ?
C6 H1c6 O1 . . 2_545 0.96 2.45 3.12(4) 127.40 ?
O1 H1 O1 . . 2_555 0.84(3) 2.04(3) 2.78(4) 147(3) ?
