Two ligand-functionalized Pb(II) metal-organic frameworks: structures and catalytic performances.
Lin, Xiao-Ming; Li, Ting-Ting; Chen, Lian-Fen; Zhang, Li; Su, Cheng-Yong; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10422–10429; doi:10.1039/c2dt30935a

data_7030249
_publ_section_title
;
 Two ligand-functionalized Pb(II) metal-organic frameworks: structures and
 catalytic performances.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10422
_journal_page_last               10429
_journal_paper_doi               10.1039/c2dt30935a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C29 H29 N5 O11 Pb'
_chemical_formula_weight         830.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 129.724(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.753(3)
_cell_length_b                   7.7050(3)
_cell_length_c                   28.326(2)
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.5945
_cell_measurement_theta_min      2.6239
_cell_volume                     7344.6(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w 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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10303
_diffrn_reflns_theta_full        62.64
_diffrn_reflns_theta_max         62.64
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    9.437
_exptl_absorpt_correction_T_max  0.4521
_exptl_absorpt_correction_T_min  0.2541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.323
_refine_diff_density_min         -2.975
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.000059(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5758
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                4093
_reflns_number_total             5758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30935a.txt
_cod_data_source_block           compd2
_cod_original_cell_volume        7344.5(13)
_cod_original_sg_symbol_H-M      ' C2/c'
_cod_database_code               7030249