A functionalized metal-organic framework decorated with O− groups showing excellent performance for lead(II) removal from aqueous solution
Hou, Hongwei; Yu, Cai-Xia; Shao, Chao Zhi; Chem. Sci.  (2017) –; doi:10.1039/C7SC03308G

data_1547233
_publ_section_title
;
 A functionalized metal-organic framework decorated with O&#x2212; groups
 showing excellent performance for lead(II) removal from aqueous solution
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC03308G
_journal_year                    2017
_chemical_formula_moiety
'C40 H26 N6 O9 Zn2, C20 H13 N3 O4.34 Zn, 1.66(O)'
_chemical_formula_sum            'C60 H39 N9 O15 Zn3'
_chemical_formula_weight         1322.11
_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
_audit_update_record
;
2017-03-05 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.604(4)
_cell_length_b                   28.079(6)
_cell_length_c                   32.670(7)
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.47
_cell_volume                     17929(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A '
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            84732
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.8586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         15810
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0698P)^2^+107.1174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                10978
_reflns_number_total             15810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc03308g2.cif
_cod_data_source_block           t
_cod_original_cell_volume        17929(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1547233