A metal‒organic framework via the reaction of benzoate with a cationic inorganic material
Swanson, Claudia H.; Cummings, Steven P.; Grysell, Martin; Tran, Dat T.; Rogow, David L.; Oliver, Allen G.; Oliver, Scott R. J.; Dalton Transactions  (2009) 9849–9853; doi:10.1039/b912874c

data_7002771
_publ_section_title
;
 A metal--organic framework via the reaction of benzoate with a
 cationic inorganic material
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9849
_journal_page_last               9853
_journal_paper_doi               10.1039/b912874c
_journal_year                    2009
_chemical_formula_moiety         'C14 H12 O5 Pb'
_chemical_formula_sum            'C14 H12 O5 Pb'
_chemical_formula_weight         467.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 91.279(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.411(2)
_cell_length_b                   7.4635(12)
_cell_length_c                   11.4497(18)
_cell_measurement_reflns_used    3874
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.64
_cell_volume                     1316.6(3)
_computing_cell_refinement       'Bruker SAINT v7.34A'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       \w/2\q-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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12534
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    12.830
_exptl_absorpt_correction_T_max  0.5663
_exptl_absorpt_correction_T_min  0.2492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick, 2007'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.514
_refine_diff_density_min         -4.286
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0683P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2486
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912874c.txt
_cod_data_source_block           xsc07010
_cod_original_cell_volume        1316.6(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7002771