Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework.
Vilela, Sérgio M F; Navarro, Jorge A. R.; Barbosa, Paula; Mendes, Ricardo F.; Pérez-Sánchez, Germán; Nowell, Harriott; Ananias, Duarte; Figueiredo, Filipe; Gomes, José R B; Tomé, João P C; Paz, Filipe A Almeida; Journal of the American Chemical Society 143 (2021) 1365–1376; doi:10.1021/jacs.0c10421

data_4135615
_publ_section_title
;
 Multifunctionality in an Ion-Exchanged Porous Metal-Organic Framework.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1365
_journal_page_last               1376
_journal_paper_doi               10.1021/jacs.0c10421
_journal_volume                  143
_journal_year                    2021
_chemical_formula_moiety         'C36 H45 O9 P3, H2 O'
_chemical_formula_sum            'C36 H47 O10 P3'
_chemical_formula_weight         732.64
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
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_cell_length_c                   23.220(2)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    150(2)
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0270
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         3.517
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.213
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_exptl_absorpt_process_details
; 
  SADABS-2016/2
  Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
  J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Block
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1391P)^2^+7.8073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5196
_reflns_number_total             6850
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_original_cell_volume        3757.2(6)
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_estimated_absorpt_t_min   0.975
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_exptl_absorpt_special_details
;
?
;
_shelx_res_checksum              91782
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