Two novel lead(ii)-tetrazolate frameworks based on cubane [Pb4(OH)4]4+ clusters trapping long lifetime luminescence emission
Sun, Jiayin; Zhang, Daojun; Wang, Li; Cao, Yu; Li, Da; Zhang, Liying; Song, Wei; Fan, Yong; Xu, Jianing; CrystEngComm 14 (2012) 3982–; doi:10.1039/c2ce25078k

data_7207985
_publ_section_title
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 Two novel lead(ii)-tetrazolate frameworks based on cubane [Pb4(OH)4]4+
 clusters trapping long lifetime luminescence emission
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3982
_journal_paper_doi               10.1039/c2ce25078k
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C16 H12 N16 O6 Pb4'
_chemical_formula_weight         1353.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_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            4
_cell_length_a                   13.4523(10)
_cell_length_b                   13.4523(10)
_cell_length_c                   14.5250(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.64
_cell_volume                     2628.5(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1997-2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.1895
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17320
_diffrn_reflns_theta_full        28.49
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    25.611
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2367
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.549
_refine_diff_density_min         -2.598
_refine_diff_density_rms         0.398
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+59.0226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                1074
_reflns_number_total             1717
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;

2018-11-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C8 H6 N8 O3 Pb2'
_cod_original_formula_weight         676.61
_cod_original_formula_moiety         'C8 H6 N8 O3 Pb2'
_cod_original_formula_units_Z            8
_cod_data_source_file            c2ce25078k.txt
_cod_data_source_block           2
_cod_database_code               7207985