An extended supramolecular coordination compound produced from PbCl2 and N′-isonicotinoylpicolinohydrazonamide
Garcia-Santos, Isabel; Iglesias-Pereiro, Tamara; Labisbal, Elena; Castiñeiras, Alfonso; Eftekhari-Sis, Bagher; Mahmoudi, Ghodrat; Sagan, Filip; Mitoraj, Mariusz P.; Safin, Damir A.; CrystEngComm 26 (2024) 1252–1260; doi:10.1039/D3CE01066J

data_7248270
_publ_section_title
;
 An extended supramolecular coordination compound produced from PbCl2 and
 N&#x2032;-isonicotinoylpicolinohydrazonamide
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1252
_journal_page_last               1260
_journal_paper_doi               10.1039/D3CE01066J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C12 H11 Cl2 N5 O Pb, C H4 O'
_chemical_formula_sum            'C13 H15 Cl2 N5 O2 Pb'
_chemical_formula_weight         551.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2fr3z9
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-15 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.933(7)
_cell_angle_beta                 92.085(7)
_cell_angle_gamma                107.286(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8359(15)
_cell_length_b                   9.5857(18)
_cell_length_c                   10.325(2)
_cell_measurement_reflns_used    9488
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.22
_cell_volume                     834.1(3)
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_computing_molecular_graphics
'Diamond (Brandenburg, 1999, Crystal impact GbR)'
_computing_publication_material  'Wingx Version 2018.3 (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON III-14'
_diffrn_measurement_method       'omega and phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.275
_diffrn_reflns_theta_min         1.974
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    10.449
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_description       needle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0134
_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^)+(0.0066P)^2^+0.8906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0270
_refine_ls_wR_factor_ref         0.0275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3929
_reflns_number_total             4147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce01066j1.cif
_cod_data_source_block           shelx
_cod_database_code               7248270
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.344
_shelx_estimated_absorpt_t_max   0.818
_shelx_res_checksum              64472