Phosphorescence emission and fine structures observed respectively under ambient conditions and at ca. 55 K in a coordination polymer of lead(ii)-thiophenedicarboxylate.
He, Jin-Yu; Deng, Zheng-Rong; Liu, Xiao; Qian, Yin; Zou, Yang; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 9334–9340; doi:10.1039/c8dt01951g

data_7046706
_publ_section_title
;
 Phosphorescence emission and fine structures observed respectively under
 ambient conditions and at ca. 55 K in a coordination polymer of
 lead(ii)-thiophenedicarboxylate.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9334
_journal_page_last               9340
_journal_paper_doi               10.1039/c8dt01951g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         '0.25(C24 H8 O16 Pb4 S4)'
_chemical_formula_sum            'C6 H2 O4 Pb S'
_chemical_formula_weight         377.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-05-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2018-06-08 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.500(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.829(6)
_cell_length_b                   5.7680(10)
_cell_length_c                   6.7630(10)
_cell_measurement_reflns_used    2004
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.458
_cell_measurement_theta_min      2.309
_cell_volume                     688.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2877
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    24.787
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.1563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1573 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.2096.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.782
_refine_diff_density_min         -3.603
_refine_diff_density_rms         0.805
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         784
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1875P)^2^+3.7769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                609
_reflns_number_total             784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01951g2.cif
_cod_data_source_block           CP1
_cod_depositor_comments          'Adding full bibliography for 7046706.cif.'
_cod_database_code               7046706
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.242
_shelx_estimated_absorpt_t_min   0.083
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_shelx_res_checksum              92959
_olex2_submission_special_instructions 'No special instructions were received'