Experimental and theoretical study of Pb⋯S and Pb⋯O σ-hole interactions in the crystal structures of Pb(ii) complexes
Velásquez, Juan D.; Mahmoudi, Ghodrat; Zangrando, Ennio; Gurbanov, Atash V.; Zubkov, Fedor I.; Zorlu, Yunus; Masoudiasl, Ardavan; Echeverría, Jorge; CrystEngComm 21 (2019) 6018–; doi:10.1039/C9CE00959K

data_7233697
_publ_section_title
;
 Experimental and theoretical study of Pb&#x22EF;S and Pb&#x22EF;O \s-hole
 interactions in the crystal structures of Pb(ii) complexes
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              6018
_journal_paper_doi               10.1039/C9CE00959K
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C13 H12 N6 O6 Pb S'
_chemical_formula_sum            'C13 H12 N6 O6 Pb S'
_chemical_formula_weight         587.54
_chemical_name_common            'Coordination compound'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2019-06-20 deposited with the CCDC.    2019-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.949(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9203(7)
_cell_length_b                   19.9475(11)
_cell_length_c                   7.7761(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.70
_cell_volume                     1794.48(17)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material
'PLATON V1.16 (Spek, 2009), SHELXTL V6.14 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL V6.14 (Bruker AXS)'
_computing_structure_solution    'SHELXTL V6.14 (Bruker AXS)'
_diffrn_ambient_temperature      296.(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20833
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              ImuS
_exptl_absorpt_coefficient_mu    9.563
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.652
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3161
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0160P)^2^+3.6324P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                2858
_reflns_number_total             3161
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce00959k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7233697--7233698.cif.'
_cod_database_code               7233697
_shelx_res_checksum              68472