Anion-driven tetrel bond-induced engineering of lead(ii) architectures with N′-(1-(2-pyridyl)ethylidene)nicotinohydrazide: experimental and theoretical findings
Mahmoudi, Ghodrat; Safin, Damir A.; Mitoraj, Mariusz P.; Amini, Mojtaba; Kubicki, Maciej; Doert, Thomas; Locherer, Franziska; Fleck, Michel; Inorganic Chemistry Frontiers 4 (2017) 171–; doi:10.1039/C6QI00477F

data_4349596
_publ_section_title
;
 Anion-driven tetrel bond-induced engineering of lead(ii) architectures
 with N&#x2032;-(1-(2-pyridyl)ethylidene)nicotinohydrazide: experimental
 and theoretical findings
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              171
_journal_paper_doi               10.1039/C6QI00477F
_journal_volume                  4
_journal_year                    2017
_chemical_formula_moiety         'C13 H11 N5 O3 Pb'
_chemical_formula_sum            'C13 H11 N5 O3 Pb'
_chemical_formula_weight         492.46
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-14 deposited with the CCDC.
2016-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.149(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4332(16)
_cell_length_b                   9.3720(10)
_cell_length_c                   10.1192(10)
_cell_measurement_temperature    193(2)
_cell_volume                     1430.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0440
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10487
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.032
_diffrn_reflns_theta_min         2.558
_exptl_absorpt_coefficient_mu    11.812
_exptl_absorpt_correction_T_max  0.6494
_exptl_absorpt_correction_T_min  0.0720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2010'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.480
_refine_diff_density_min         -2.465
_refine_diff_density_rms         0.238
_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     200
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0540P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2276
_reflns_number_total             2521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00477f2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349596
_shelx_estimated_absorpt_t_min   0.072
_shelx_estimated_absorpt_t_max   0.649
_shelxl_version_number           2013-4
_shelx_res_checksum              34157
_shelx_hkl_checksum              30556