Metal-Organic Framework Based on Isonicotinate N-Oxide for Fast and Highly Efficient Aqueous Phase Cr(VI) Adsorption.
Aboutorabi, Leila; Morsali, Ali; Tahmasebi, Elham; Büyükgüngor, Orhan; Inorganic chemistry 55 (2016) 5507–5513; doi:10.1021/acs.inorgchem.6b00522

data_4347719
_publ_section_title
;
 Metal-Organic Framework Based on Isonicotinate N-Oxide for Fast and
 Highly Efficient Aqueous Phase Cr(VI) Adsorption.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5507
_journal_page_last               5513
_journal_paper_doi               10.1021/acs.inorgchem.6b00522
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C12 H8 N2 O6 Pb), C2 H4 N O'
_chemical_formula_sum            'C26 H20 N5 O13 Pb2'
_chemical_formula_weight         1024.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 137.543(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.722(3)
_cell_length_b                   7.3936(6)
_cell_length_c                   21.633(2)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    296
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      1.89
_cell_volume                     2993.1(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'w scan,rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8233
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    11.311
_exptl_absorpt_correction_T_max  0.4228
_exptl_absorpt_correction_T_min  0.0403
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.274
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
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_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -3.628
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3084
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0746P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1272
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2541
_reflns_number_total             3084
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        2993.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347719
_shelxl_version_number           2013-4
_shelx_res_checksum              81625
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