Three in one: engineering MOF channels <i>via</i> coordinated water arrays for regulated separation of alkanes and alkenes.
Ma, Lu-Lu; Zolotarev, Pavel N.; Zhou, Kang; Zhou, Xin; Liu, Jiaqi; Miao, Jiafeng; Li, Shenfang; Yang, Guo-Ping; Wang, Yao-Yu; Proserpio, Davide M.; Li, Jing; Wang, Hao; Chemical science 15 (2024) 19556–19563; doi:10.1039/d4sc05286b

data_1573056
_publ_section_title
;
 Three in one: engineering MOF channels <i>via</i> coordinated water
 arrays for regulated separation of alkanes and alkenes.
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              19556
_journal_page_last               19563
_journal_paper_doi               10.1039/d4sc05286b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C23 H20 O26 Y, 4[H2O]'
_chemical_formula_sum            'C23 H20 O6 Y'
_chemical_formula_weight         481.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-03-14 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.7432(2)
_cell_length_b                   24.8499(9)
_cell_length_c                   31.0273(11)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      57.136
_cell_measurement_theta_min      5.849
_cell_volume                     5199.2(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1079
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            28731
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         3.096
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1884 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.6781.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_description       block
_exptl_crystal_F_000             1960
_refine_diff_density_max         1.511
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     144
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0469P)^2^+7.5160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2129
_reflns_number_total             2736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05286b2.cif
_cod_data_source_block           20230404_4_2_0m_sq
_cod_depositor_comments
'Adding full bibliography for 1573056--1573057.cif.'
_cod_database_code               1573056
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Sof: H13A(0.5) H13B(0.5) H13C(0.5)
3.a Riding coordinates:
 O1(H1), O3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C13(H13A,H13B,H13C)
;
_shelx_res_checksum              93694
_shelx_hkl_checksum              50270
_shelx_fab_checksum              46130
_platon_squeeze_special_details
;
A solvent mask was calculated and 320 electrons were 
found in a volume of 1420\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
16[H2O] per Asymmetric Unit 
which account for 320 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'