Phosphonium zwitterions for lighter and chemically-robust MOFs: highly reversible H2S capture and solvent-triggered release
Reynolds, Joseph E.; Bohnsack, Alisha M.; Kristek, David J.; Gutiérrez-Alejandre, Aída; Dunning, Samuel G.; Waggoner, Nolan W.; Sikma, R. Eric; Ibarra, Ilich A.; Humphrey, Simon M.; Journal of Materials Chemistry A 7 (2019) 16842–; doi:10.1039/C9TA05444H

data_7237679
_publ_section_title
;
 Phosphonium zwitterions for lighter and chemically-robust MOFs: highly
 reversible H2S capture and solvent-triggered release
;
_journal_issue                   28
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              16842
_journal_paper_doi               10.1039/C9TA05444H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C56 H36 Mg3 P2 O18, H2 O, 2(C3 H7 N O)'
_chemical_formula_sum            'C62 H54 Mg3 N2 O21 P2'
_chemical_formula_weight         1289.88
_chemical_name_common            PCM-75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_Hall           '-I 2b 2c'
_space_group_name_H-M_alt        'I b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-21 deposited with the CCDC.	2019-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.3448(4)
_cell_length_b                   23.6598(4)
_cell_length_c                   24.6552(3)
_cell_measurement_reflns_used    27447
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      75.5930
_cell_measurement_theta_min      2.3730
_cell_volume                     17117.9(4)
_computing_cell_refinement
'CrysAlisPro V 1.171.40.39a, Rigaku Oxford Diffraction'
_computing_data_collection
'CrysAlisPro V 1.171.40.39a, Rigaku Oxford Diffraction'
_computing_data_reduction
'CrysAlisPro V 1.171.40.39a, Rigaku Oxford Diffraction'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_refinement  'Shelxl-2016/6, Sheldrick, G. M.'
_computing_structure_solution
;

SHELXT. Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8. 
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            45399
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.894
_diffrn_reflns_theta_min         7.797
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45972
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       rod
_exptl_crystal_F_000             5331
_exptl_crystal_size_max          0.858
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.202
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0752
_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^)+(0.1476P)^2^+32.9281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2383
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8216
_reflns_number_total             8818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ta05444h2.cif
_cod_data_source_block           shelx
_cod_database_code               7237679
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1543
_shelx_fab_checksum              78648