Metal‒organic and supramolecular lead(ii) networks assembled from isomeric nicotinoylhydrazone blocks: the effects of ligand geometry and counter-ion on topology and supramolecular assembly
Mahmoudi, Ghodrat; Bauzá, Antonio; Frontera, Antonio; Garczarek, Piotr; Stilinović, Vladimir; Kirillov, Alexander M.; Kennedy, Alan; Ruiz-Pérez, Catalina; CrystEngComm 18 (2016) 5375–; doi:10.1039/C6CE00900J

data_7226170
_publ_section_title
;
 Metal--organic and supramolecular lead(ii) networks assembled from
 isomeric nicotinoylhydrazone blocks: the effects of ligand geometry and
 counter-ion on topology and supramolecular assembly
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5375
_journal_paper_doi               10.1039/C6CE00900J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C30 H24 N12 O2 Pb2 S4'
_chemical_formula_weight         1127.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-19 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.817(2)
_cell_angle_beta                 94.897(2)
_cell_angle_gamma                98.141(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5527(2)
_cell_length_b                   14.5337(5)
_cell_length_c                   16.8369(4)
_cell_measurement_reflns_used    13480
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.24
_cell_measurement_theta_min      3.13
_cell_volume                     1770.85(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25546
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.779
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.042
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.139?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0454
_reflns_number_gt                7285
_reflns_number_total             8516
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c6ce00900j2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226170