pH-Specific Crystalline Binary and Ternary Metal‒Organic Framework Materials of Pb(II) with (Di)Tricarboxylate Ligands andN,N′-Aromatic Chelators. Structure, Architecture-Lattice Dimensionality, and Electronic Spectroscopic Property Correlations
Gabriel, Catherine; Karakosta, Paraskevi; Vangelis, Angelos A.; Raptopoulou, Catherine P.; Terzis, Aris; Psycharis, Vassilis; Bertmer, Marko; Mateescu, Constantin; Salifoglou, Athanasios; Crystal Growth & Design 15 (2015) 1666–; doi:10.1021/cg501628d

data_4512844
_publ_section_title
;
 pH-Specific Crystalline Binary and Ternary Metal--Organic Framework
 Materials of Pb(II) with (Di)Tricarboxylate Ligands
 andN,N&#x2032;-Aromatic Chelators. Structure, Architecture-Lattice
 Dimensionality, and Electronic Spectroscopic Property Correlations
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1666
_journal_paper_doi               10.1021/cg501628d
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C36 H30 N4 O13 Pb2'
_chemical_formula_weight         1141.02
_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
_cell_angle_alpha                115.1450(10)
_cell_angle_beta                 98.2720(10)
_cell_angle_gamma                92.3460(10)
_cell_formula_units_Z            1
_cell_length_a                   7.92540(10)
_cell_length_b                   10.74520(10)
_cell_length_c                   11.3467(2)
_cell_measurement_reflns_used    10490
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      71.75
_cell_measurement_theta_min      6.52
_cell_volume                     859.98(2)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_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            10262
_diffrn_reflns_theta_full        64.99
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    19.477
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.123
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.078
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+1.6063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                2602
_reflns_number_total             2688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501628d_si_004.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 4512844--4512847.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512844