#------------------------------------------------------------------------------
#$Date: 2020-09-16 04:28:18 +0300 (Wed, 16 Sep 2020) $
#$Revision: 256445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241245.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_7241245
loop_
_publ_author_name
'Kowalik, Mateusz'
'Masternak, Joanna'
'Kazimierczuk, Katarzyna'
'Kupcewicz, Bogumila'
'Khavryuchenko , Oleksiy'
'Barszcz, Barbara'
_publ_section_title
;
 Exploring thiophene-2-acetate and thiophene-3-acetate binding modes
 towards the molecular, supramolecular structures and photoluminescence
 properties of Pb(II) polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01224F
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C12 H12 O5 Pb S2'
_chemical_formula_sum            'C12 H12 O5 Pb S2'
_chemical_formula_weight         507.53
_chemical_name_systematic
;
catena-[aqua(μ₃-thiophene-2-acetato-κ⁴O:O,O?:O?)\
(thiophene-2-acetato-κ²O,O?)lead(II)]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2019-03-18
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-04-11 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                104.565(15)
_cell_angle_beta                 103.831(15)
_cell_angle_gamma                99.589(14)
_cell_formula_units_Z            2
_cell_length_a                   7.2703(13)
_cell_length_b                   9.7597(17)
_cell_length_c                   11.424(2)
_cell_measurement_reflns_used    6173
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     739.3(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.459
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.706
_exptl_absorpt_correction_T_max  0.4252
_exptl_absorpt_correction_T_min  0.1613
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gießen
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.28
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+0.1310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.075
_reflns_Friedel_coverage         0
_reflns_number_gt                2565
_reflns_number_total             2753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01224f3.cif
_cod_data_source_block           b15_2018
_cod_database_code               7241245
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2669(9) 0.0778(7) 0.8114(6) 0.0211(12) Uani 1 1 d . . . . .
H1 H 0.174391 0.093091 0.856632 0.025 Uiso 1 1 calc R U . . .
C2 C 0.2292(10) -0.0266(8) 0.6999(6) 0.0270(14) Uani 1 1 d . . . . .
H2 H 0.106121 -0.09388 0.65772 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3936(9) -0.0254(7) 0.6520(6) 0.0199(12) Uani 1 1 d . . . . .
H3 H 0.391845 -0.091836 0.574824 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5545(9) 0.0822(6) 0.7297(5) 0.0169(12) Uani 1 1 d . . . . .
C5 C 0.7489(9) 0.1247(7) 0.7092(6) 0.0194(12) Uani 1 1 d . . . . .
H5A H 0.764176 0.043474 0.643073 0.023 Uiso 1 1 calc R U . . .
H5B H 0.852564 0.139519 0.78843 0.023 Uiso 1 1 calc R U . . .
C6 C 0.7776(9) 0.2639(7) 0.6693(5) 0.0171(12) Uani 1 1 d . . . . .
C7 C 0.0146(9) 0.2095(7) 0.0773(6) 0.0243(14) Uani 1 1 d . . . . .
H7 H -0.11692 0.157558 0.05829 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0656(10) 0.3367(7) 0.0507(6) 0.0250(13) Uani 1 1 d . . . . .
H8 H -0.03011 0.380503 0.012739 0.03 Uiso 1 1 calc R U . . .
C9 C 0.2778(7) 0.4037(5) 0.0838(4) 0.0054(9) Uiso 1 1 d . . . . .
H9 H 0.340213 0.489969 0.071022 0.006 Uiso 1 1 calc R U . . .
C10 C 0.3701(8) 0.2980(7) 0.1436(5) 0.0165(11) Uani 1 1 d . . . . .
C11 C 0.5874(9) 0.3156(8) 0.1992(6) 0.0215(13) Uani 1 1 d . . . . .
H11A H 0.659729 0.380586 0.162616 0.026 Uiso 1 1 calc R U . . .
H11B H 0.618047 0.219262 0.174533 0.026 Uiso 1 1 calc R U . . .
C12 C 0.6572(8) 0.3783(6) 0.3425(5) 0.0143(11) Uani 1 1 d . . . . .
O1 O 0.9463(6) 0.3270(5) 0.6758(5) 0.0259(10) Uani 1 1 d . . . . .
O2 O 0.6300(6) 0.3101(5) 0.6301(4) 0.0215(9) Uani 1 1 d . . . . .
O3 O 0.8341(6) 0.3933(5) 0.3991(4) 0.0168(8) Uani 1 1 d . . . . .
O4 O 0.5409(6) 0.4150(5) 0.4027(4) 0.0185(9) Uani 1 1 d . . . . .
O5 O 0.7850(6) 0.7314(5) 0.4723(4) 0.0231(9) Uani 1 1 d . . . . .
H5C H 0.87346 0.727639 0.422287 0.035 Uiso 1 1 d R U . . .
H5D H 0.829701 0.831422 0.524065 0.035 Uiso 1 1 d R U . . .
Pb1 Pb 0.79960(2) 0.53644(2) 0.60710(2) 0.01169(10) Uani 1 1 d . . . . .
S1 S 0.5042(2) 0.17987(19) 0.86106(15) 0.0240(3) Uani 1 1 d . . . . .
S2 S 0.2054(3) 0.1536(2) 0.14662(17) 0.0313(4) 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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0540
0 0 1 0.0350
2 -4 1 0.1260
-1 3 -1 0.1390
1 0 -1 0.0610
-1 0 1 0.0490
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
_geom_angle_publ_flag
C2 C1 S1 111.3(5) . . ?
C2 C1 H1 124.3 . . ?
S1 C1 H1 124.3 . . ?
C1 C2 C3 112.9(6) . . ?
C1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
C4 C3 C2 112.7(6) . . ?
C4 C3 H3 123.7 . . ?
C2 C3 H3 123.7 . . ?
C3 C4 C5 128.9(5) . . ?
C3 C4 S1 110.6(4) . . ?
C5 C4 S1 120.4(5) . . ?
C4 C5 C6 113.8(5) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
O1 C6 O2 122.3(6) . . ?
O1 C6 C5 119.1(5) . . ?
O2 C6 C5 118.7(5) . . ?
C8 C7 S2 113.7(5) . . ?
C8 C7 H7 123.2 . . ?
S2 C7 H7 123.2 . . ?
C7 C8 C9 116.9(6) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C8 C9 C10 102.3(4) . . ?
C8 C9 H9 128.9 . . ?
C10 C9 H9 128.9 . . ?
C11 C10 C9 125.3(5) . . ?
C11 C10 S2 120.6(5) . . ?
C9 C10 S2 114.1(4) . . ?
C10 C11 C12 113.2(5) . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
O4 C12 O3 120.9(5) . . ?
O4 C12 C11 120.5(5) . . ?
O3 C12 C11 118.7(5) . . ?
O4 C12 Pb1 59.7(3) . . ?
O3 C12 Pb1 61.8(3) . . ?
C11 C12 Pb1 171.8(4) . . ?
C6 O1 Pb1 88.6(4) . . ?
C6 O2 Pb1 98.1(4) . . ?
C12 O3 Pb1 92.2(3) . . ?
C12 O3 Pb1 145.8(4) . 2_766 ?
Pb1 O3 Pb1 110.65(15) . 2_766 ?
C12 O4 Pb1 94.5(3) . . ?
C12 O4 Pb1 147.1(4) . 2_666 ?
Pb1 O4 Pb1 116.23(15) . 2_666 ?
Pb1 O5 H5C 112.9 . . ?
Pb1 O5 H5D 113.7 . . ?
H5C O5 H5D 100.6 . . ?
O2 Pb1 O4 74.76(15) . . ?
O2 Pb1 O3 89.88(14) . . ?
O4 Pb1 O3 51.73(12) . . ?
O2 Pb1 O4 79.14(14) . 2_666 ?
O4 Pb1 O4 63.77(15) . 2_666 ?
O3 Pb1 O4 115.12(13) . 2_666 ?
O2 Pb1 O1 50.84(13) . . ?
O4 Pb1 O1 106.42(15) . . ?
O3 Pb1 O1 79.68(14) . . ?
O4 Pb1 O1 128.67(14) 2_666 . ?
O2 Pb1 O3 127.50(13) . 2_766 ?
O4 Pb1 O3 117.81(13) . 2_766 ?
O3 Pb1 O3 69.35(15) . 2_766 ?
O4 Pb1 O3 153.35(14) 2_666 2_766 ?
O1 Pb1 O3 77.62(13) . 2_766 ?
O2 Pb1 O5 146.01(14) . . ?
O4 Pb1 O5 72.65(14) . . ?
O3 Pb1 O5 77.48(14) . . ?
O4 Pb1 O5 78.09(13) 2_666 . ?
O1 Pb1 O5 150.82(13) . . ?
O3 Pb1 O5 77.48(13) 2_766 . ?
O2 Pb1 C12 83.54(16) . . ?
O4 Pb1 C12 25.86(14) . . ?
O3 Pb1 C12 26.03(14) . . ?
O4 Pb1 C12 89.11(14) 2_666 . ?
O1 Pb1 C12 95.15(16) . . ?
O3 Pb1 C12 92.98(14) 2_766 . ?
O5 Pb1 C12 71.24(15) . . ?
C4 S1 C1 92.4(3) . . ?
C7 S2 C10 93.0(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.351(9) . ?
C1 S1 1.722(6) . ?
C1 H1 0.95 . ?
C2 C3 1.428(9) . ?
C2 H2 0.95 . ?
C3 C4 1.373(9) . ?
C3 H3 0.95 . ?
C4 C5 1.495(8) . ?
C4 S1 1.719(6) . ?
C5 C6 1.536(8) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 O1 1.253(8) . ?
C6 O2 1.260(7) . ?
C7 C8 1.365(10) . ?
C7 S2 1.671(7) . ?
C7 H7 0.95 . ?
C8 C9 1.487(8) . ?
C8 H8 0.95 . ?
C9 C10 1.532(7) . ?
C9 H9 0.95 . ?
C10 C11 1.518(8) . ?
C10 S2 1.703(6) . ?
C11 C12 1.519(8) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O4 1.254(7) . ?
C12 O3 1.259(7) . ?
C12 Pb1 2.867(6) . ?
O1 Pb1 2.658(5) . ?
O2 Pb1 2.452(4) . ?
O3 Pb1 2.528(4) . ?
O3 Pb1 2.660(4) 2_766 ?
O4 Pb1 2.482(4) . ?
O4 Pb1 2.579(4) 2_666 ?
O5 Pb1 2.733(5) . ?
O5 H5C 0.9565 . ?
O5 H5D 0.959 . ?
