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_4135613
_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         'C24 H18 O9 P3 Y, 11(H2 O)'
_chemical_formula_sum            'C24 H40 O20 P3 Y'
_chemical_formula_weight         830.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '26 November 2019'
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_computing_cell_refinement
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CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
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_computing_data_collection
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CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
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CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
	Number of images: 175
	           Slice: -60.0000 - 115.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: 0.0000
	             Phi: 0.0000
	             XTD: 59.5236
	          2theta: 30.1879
scan:
	Number of images: 120
	           Slice: -60.0000 - 60.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -50.0000
	             Phi: 0.0000
	             XTD: 59.5236
	          2theta: 30.1879
scan:
	Number of images: 120
	           Slice: -60.0000 - 60.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -50.0000
	             Phi: 120.0000
	             XTD: 59.5236
	          2theta: 30.1879
scan:
	Number of images: 120
	           Slice: -60.0000 - 60.0000
	     Image width: 1.0000
	        Exp time: 2.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	           Kappa: -50.0000
	             Phi: 240.0000
	             XTD: 59.5236
	          2theta: 30.1879

;
_diffrn_measurement_device_type  'Rigaku Saturn724+'
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_diffrn_radiation_monochromator  'silicon double crystal'
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_min         3.543
_diffrn_standards_decay_%        0
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_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.233
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Flack x determined using 812 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(2)
_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         9799
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.2143
_refine_ls_R_factor_gt           0.1168
_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^)+(0.1164P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2742
_refine_ls_wR_factor_ref         0.3244
_reflns_Friedel_coverage         0.856
_reflns_Friedel_fraction_full    0.921
_reflns_Friedel_fraction_max     0.894
_reflns_number_gt                4190
_reflns_number_total             9799
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c10421_si_004.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_space_group_crystal_system' value 'Orthorhombic' was
changed to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        3845(2)
_cod_database_code               4135613
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