A Ca2+ MOF combining highly efficient sorption and capability for voltammetric determination of heavy metal ions in aqueous media
Pournara, Anastasia D.; Margariti, Antigoni; Tarlas, Georgios D.; Kourtelaris, Andreas; Petkov, Valeri; Kokkinos, Christos; Economou, Anastasios; Papaefstathiou, Giannis S.; Manos, Manolis J.; Journal of Materials Chemistry A 7 (2019) 15432–; doi:10.1039/C9TA03337H

data_7237665
_publ_section_title
;
 A Ca2+ MOF combining highly efficient sorption and capability for
 voltammetric determination of heavy metal ions in aqueous media
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15432
_journal_paper_doi               10.1039/C9TA03337H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C9 H4 N O6 Pb'
_chemical_formula_weight         429.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2019-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   4.1673(2)
_cell_length_b                   25.707(2)
_cell_length_c                   18.2223(9)
_cell_measurement_reflns_used    1628
_cell_measurement_temperature    106.6(2)
_cell_measurement_theta_max      72.5850
_cell_measurement_theta_min      4.1610
_cell_volume                     1952.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT, (Sheldrick, 2015)'
_diffrn_ambient_temperature      106.6(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6617
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.964
_diffrn_reflns_theta_max         66.964
_diffrn_reflns_theta_min         4.209
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    33.853
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.922
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.674
_refine_diff_density_min         -3.237
_refine_diff_density_rms         0.407
_refine_ls_extinction_coef       0.00063(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1708
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1820P)^2^+12.2758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2808
_refine_ls_wR_factor_ref         0.3049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1053
_reflns_number_total             1708
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta03337h2.cif
_cod_data_source_block           Pb_MOF
_cod_original_cell_volume        1952.2(2)
_cod_database_code               7237665
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              92702