Extended lead(ii) architectures engineered via tetrel bonding interactions
Mahmoudi, Ghodrat; Zangrando, Ennio; Mitoraj, Mariusz P.; Gurbanov, Atash V.; Zubkov, Fedor I.; Moosavifar, Maryam; Konyaeva, Irina A.; Kirillov, Alexander M.; Safin, Damir A.; New Journal of Chemistry 42 (2018) 4959–; doi:10.1039/C8NJ00525G

data_7057052
_publ_section_title
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 Extended lead(ii) architectures engineered via tetrel bonding
 interactions
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_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4959
_journal_paper_doi               10.1039/C8NJ00525G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C13 H12 N4 O2 Pb'
_chemical_formula_sum            'C13 H12 N4 O2 Pb'
_chemical_formula_weight         463.46
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-17 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                93.2160(10)
_cell_angle_beta                 100.9110(10)
_cell_angle_gamma                105.0700(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2696(6)
_cell_length_b                   9.6656(9)
_cell_length_c                   10.0853(9)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.31
_cell_volume                     667.75(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond v.3.2f (Crystal Impact GbR, 2008)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3588
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    12.640
_exptl_absorpt_correction_T_max  0.3003
_exptl_absorpt_correction_T_min  0.0619
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.130
_refine_diff_density_max         2.257
_refine_diff_density_min         -2.766
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0340
_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^)+(0.0604P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0912
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2171
_reflns_number_total             2329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00525g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7057051--7057054.cif.'
_cod_database_code               7057052
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.290
_exptl_absorpt_special_details
;
 ?
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_shelx_res_checksum              98692