Stable metal-organic frameworks with low water affinity built from methyl-siloxane linkers.
Delmas, Luke C.; White, Andrew J. P.; Pugh, David; Evans, Arwyn; Isbell, Mark Antonin; Heng, Jerry Y. Y.; Lickiss, Paul D.; Davies, Robert P.; Chemical communications (Cambridge, England) 56 (2020) 7905–7908; doi:10.1039/d0cc01186j

data_7126682
_publ_section_title
;
 Stable metal-organic frameworks with low water affinity built from
 methyl-siloxane linkers.
;
_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7905
_journal_page_last               7908
_journal_paper_doi               10.1039/d0cc01186j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C21 H25 N2 O8.5 Si Zr1.5, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C25.5 H35.5 N3.5 O10 Si Zr1.5'
_chemical_formula_weight         715.99
_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   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-29 deposited with the CCDC.	2020-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   17.2986(5)
_cell_length_b                   30.7451(6)
_cell_length_c                   27.0210(6)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.2030
_cell_measurement_theta_min      2.5520
_cell_volume                     14371.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            67333
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       prism
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.112
_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         8406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0591
_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^)+(0.1013P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5153
_reflns_number_total             8406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01186j2.cif
_cod_data_source_block           IMP-32-Zr
_cod_depositor_comments
'Adding full bibliography for 7126681--7126683.cif.'
_cod_original_formula_sum        'C25.50 H35.50 N3.50 O10 Si Zr1.50'
_cod_database_code               7126682
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              27257
_shelx_fab_checksum              92017