#------------------------------------------------------------------------------
#$Date: 2020-09-16 04:28:18 +0300 (Wed, 16 Sep 2020) $
#$Revision: 256445 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/12/7241246.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_7241246
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 H10 O4 Pb S2'
_chemical_formula_sum            'C12 H10 O4 Pb S2'
_chemical_formula_weight         489.51
_chemical_name_systematic
;
catena-[bis(μ₂-thiophene-3-acetato-κ³O:O,O?)lead(II)]
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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             2019-03-20
_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                90
_cell_angle_beta                 101.473(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8469(18)
_cell_length_b                   10.3757(7)
_cell_length_c                   7.8131(9)
_cell_measurement_reflns_used    5013
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.47
_cell_measurement_wavelength     0.71073
_cell_volume                     1338.4(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  0.0734
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6475
_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         25.5
_diffrn_reflns_theta_min         2.467
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.922
_exptl_absorpt_correction_T_max  0.3506
_exptl_absorpt_correction_T_min  0.0350
_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    2.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.865
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.04
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0867P)²+0.5223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0
_reflns_number_gt                1233
_reflns_number_total             1252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01224f3.cif
_cod_data_source_block           b16_2018
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7241246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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_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
Pb1 Pb 0.25 0.17525(2) 0.5 0.0161(2) Uani 1 2 d S T P . .
S1 S 0.6540(4) 0.3016(5) 0.8861(8) 0.0327(14) Uani 0.617(12) 1 d . . P A 1
C1 C 0.6460(12) 0.431(2) 0.739(3) 0.021(6) Uiso 0.617(12) 1 d . . P A 1
H1 H 0.688998 0.463758 0.689035 0.025 Uiso 0.617(12) 1 calc R U P A 1
S1A S 0.6647(6) 0.4110(8) 0.7497(11) 0.028(2) Uani 0.383(12) 1 d . . P A 2
C1A C 0.631(2) 0.296(3) 0.877(4) 0.021(8) Uiso 0.383(12) 1 d . . P A 2
H1A H 0.663868 0.227167 0.931845 0.025 Uiso 0.383(12) 1 calc R U P A 2
C2 C 0.5688(5) 0.4780(7) 0.7066(9) 0.0236(14) Uani 1 1 d . . . . .
C3 C 0.5159(4) 0.4109(6) 0.7930(9) 0.0199(12) Uani 1 1 d . . . . .
C4 C 0.5540(7) 0.3108(7) 0.8925(14) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.4280(4) 0.4449(7) 0.7797(9) 0.0229(14) Uani 1 1 d . . . . .
H5A H 0.418712 0.53278 0.730407 0.027 Uiso 1 1 calc R U . . .
H5B H 0.416127 0.446784 0.898818 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3691(4) 0.3533(7) 0.6685(9) 0.0171(13) Uani 1 1 d . . . . .
O1 O 0.2962(4) 0.3506(5) 0.6959(7) 0.0214(10) Uani 1 1 d . . . . .
O2 O 0.3892(3) 0.2842(5) 0.5530(6) 0.0222(9) Uani 1 1 d . . . . .
H2 H 0.557(4) 0.557(7) 0.640(10) 0.012(16) Uiso 1 1 d . . . . .
H4 H 0.527(6) 0.269(11) 0.964(13) 0.04(2) Uiso 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
1 0 0 0.0310
-2 0 3 0.3500
1 1 -4 0.2960
1 2 0 0.1590
-1 -2 0 0.1130
-1 0 0 0.0530
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
O1 Pb1 O1 81.7(3) . 2_556 ?
O1 Pb1 O2 86.50(18) . 2_556 ?
O1 Pb1 O2 52.67(18) 2_556 2_556 ?
O1 Pb1 O2 52.67(18) . . ?
O1 Pb1 O2 86.50(18) 2_556 . ?
O2 Pb1 O2 127.6(2) 2_556 . ?
O1 Pb1 O1 122.03(18) . 8_554 ?
O1 Pb1 O1 67.8(2) 2_556 8_554 ?
O2 Pb1 O1 108.75(16) 2_556 8_554 ?
O2 Pb1 O1 76.56(16) . 8_554 ?
O1 Pb1 O1 67.8(2) . 7_556 ?
O1 Pb1 O1 122.03(18) 2_556 7_556 ?
O2 Pb1 O1 76.56(16) 2_556 7_556 ?
O2 Pb1 O1 108.75(16) . 7_556 ?
O1 Pb1 O1 168.4(2) 8_554 7_556 ?
O1 Pb1 C6 84.98(19) . 2_556 ?
O1 Pb1 C6 26.7(2) 2_556 2_556 ?
O2 Pb1 C6 26.05(18) 2_556 2_556 ?
O2 Pb1 C6 109.04(19) . 2_556 ?
O1 Pb1 C6 87.51(18) 8_554 2_556 ?
O1 Pb1 C6 100.03(18) 7_556 2_556 ?
O1 Pb1 C6 26.7(2) . . ?
O1 Pb1 C6 84.98(19) 2_556 . ?
O2 Pb1 C6 109.04(19) 2_556 . ?
O2 Pb1 C6 26.05(18) . . ?
O1 Pb1 C6 100.03(18) 8_554 . ?
O1 Pb1 C6 87.51(18) 7_556 . ?
C6 Pb1 C6 99.2(3) 2_556 . ?
C4 S1 C1 91.6(8) . . ?
C2 C1 S1 109.9(14) . . ?
C2 C1 H1 125.1 . . ?
S1 C1 H1 125.1 . . ?
C1A S1A C2 89.3(13) . . ?
C4 C1A S1A 114(3) . . ?
C4 C1A H1A 123 . . ?
S1A C1A H1A 123 . . ?
C1 C2 C3 114.0(11) . . ?
C3 C2 S1A 111.4(6) . . ?
C1 C2 H2 119(4) . . ?
C3 C2 H2 126(4) . . ?
S1A C2 H2 122(4) . . ?
C4 C3 C2 112.1(7) . . ?
C4 C3 C5 123.8(7) . . ?
C2 C3 C5 124.1(7) . . ?
C1A C4 C3 113.0(17) . . ?
C3 C4 S1 112.3(7) . . ?
C1A C4 H4 128(7) . . ?
C3 C4 H4 119(6) . . ?
S1 C4 H4 128(6) . . ?
C3 C5 C6 114.6(6) . . ?
C3 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
C3 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
O2 C6 O1 120.8(6) . . ?
O2 C6 C5 122.1(6) . . ?
O1 C6 C5 117.1(6) . . ?
O2 C6 Pb1 64.0(4) . . ?
O1 C6 Pb1 57.0(4) . . ?
C5 C6 Pb1 172.4(5) . . ?
C6 O1 Pb1 96.3(4) . . ?
C6 O1 Pb1 127.6(5) . 7_556 ?
Pb1 O1 Pb1 112.2(2) . 7_556 ?
C6 O2 Pb1 89.9(4) . . ?
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
Pb1 O1 2.405(5) . ?
Pb1 O1 2.405(5) 2_556 ?
Pb1 O2 2.562(5) 2_556 ?
Pb1 O2 2.562(5) . ?
Pb1 O1 2.656(5) 8_554 ?
Pb1 O1 2.656(5) 7_556 ?
Pb1 C6 2.849(7) 2_556 ?
Pb1 C6 2.849(7) . ?
S1 C4 1.699(13) . ?
S1 C1 1.76(2) . ?
C1 C2 1.36(2) . ?
C1 H1 0.95 . ?
S1A C1A 1.73(3) . ?
S1A C2 1.729(13) . ?
C1A C4 1.33(3) . ?
C1A H1A 0.95 . ?
C2 C3 1.406(9) . ?
C2 H2 0.97(7) . ?
C3 C4 1.377(12) . ?
C3 C5 1.506(10) . ?
C4 H4 0.90(11) . ?
C5 C6 1.517(9) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 O2 1.251(9) . ?
C6 O1 1.288(9) . ?
