Lead(ii) supramolecular structures formed through a cooperative influence of the hydrazinecarbothioamide derived and ancillary ligands
García-Santos, Isabel; Castiñeiras, Alfonso; Mahmoudi, Ghodrat; Babashkina, Maria G.; Zangrando, Ennio; Gomila, Rosa M.; Frontera, Antonio; Safin, Damir A.; CrystEngComm 24 (2022) 368–378; doi:10.1039/D1CE01251G

data_7243737
_publ_section_title
;
 Lead(ii) supramolecular structures formed through a cooperative influence
 of the hydrazinecarbothioamide derived and ancillary ligands
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              368
_journal_page_last               378
_journal_paper_doi               10.1039/D1CE01251G
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C16 H20 N10 Pb2 S2, 2(N O 3), C H4 O, H 2 O'
_chemical_formula_sum            'C17 H26 N12 O8 Pb2 S2'
_chemical_formula_weight         1005.00
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-28 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.5481(7)
_cell_length_b                   10.7642(3)
_cell_length_c                   12.7256(4)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.60
_cell_volume                     2789.05(15)
_computing_cell_refinement       'APEX3 Software (Bruker, 2019)'
_computing_data_collection       'APEX3 Software (Bruker, 2019)'
_computing_data_reduction        'APEX3 Software (Bruker, 2019)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0387
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53314
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         2.599
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    12.272
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_description       prism
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.119
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0173
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+9.6630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3887
_reflns_number_total             4276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01251g1.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7243734--7243737.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7243737
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.440
_shelx_estimated_absorpt_t_max   0.526
_shelx_res_checksum              3668
_shelx_hkl_checksum              78057