Exploring thiophene-2-acetate and thiophene-3-acetate binding modes towards the molecular, supramolecular structures and photoluminescence properties of Pb(II) polymers
Kowalik, Mateusz; Masternak, Joanna; Kazimierczuk, Katarzyna; Kupcewicz, Bogumila; Khavryuchenko , Oleksiy; Barszcz, Barbara; CrystEngComm  (2020) –; doi:10.1039/D0CE01224F

data_7241245
_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
;
<i>catena</i>-[aqua(<i>\m</i>~3~-thiophene-2-acetato-\k^4^O:O,O?:O?)\
(thiophene-2-acetato-\k^2^O,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,Gie\&sen
;
_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/[\s^2^(Fo^2^)+(0.0551P)^2^+0.1310P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            d0ce01224f3.cif
_cod_data_source_block           b15_2018
_cod_database_code               7241245