Syntheses, Characterization, and Luminescent Properties of Three 3D Lead−Organic Frameworks with 1D Channels
Zhao, Ya-Hui; Xu, Hong-Bin; Shao, Kui-Zhan; Xing, Yan; Su, Zhong-Min; Ma, Jian-Fang; Crystal Growth & Design 7 (2007) 513–; doi:10.1021/cg060535p

data_4503959
_publ_section_title
;
 Syntheses, Characterization, and Luminescent Properties of Three 3D
 Lead&#x2212;Organic Frameworks with 1D Channels
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              513
_journal_paper_doi               10.1021/cg060535p
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C24 H16 N4 O17 Pb4, 8(O0.62), 0.25(O4)'
_chemical_formula_sum            'C24 H16 N4 O23 Pb4'
_chemical_formula_weight         1557.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.749(4)
_cell_length_b                   17.749(4)
_cell_length_c                   6.895(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2172.1(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12625
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    15.536
_exptl_absorpt_correction_T_max  0.1181
_exptl_absorpt_correction_T_min  0.0667
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          5.159
_refine_ls_shift/su_mean         0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                888
_reflns_number_total             1428
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060535psi20060810_011505.cif
_cod_data_source_block           3
_cod_original_cell_volume        2171.9(10)
_cod_original_sg_symbol_H-M      P42/nmc
_cod_database_code               4503959