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_7126683
_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 Hf1.5 N2 O8.5 Si, C3 H7 N O'
_chemical_formula_sum            'C24 H32 Hf1.5 N3 O9.5 Si'
_chemical_formula_weight         810.35
_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-2018/3
_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                   17.21910(16)
_cell_length_b                   30.6244(2)
_cell_length_c                   27.1584(3)
_cell_measurement_reflns_used    71522
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.3030
_cell_measurement_theta_min      5.1810
_cell_volume                     14321.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            129803
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.675
_diffrn_reflns_theta_min         4.193
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.665
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       plate
_exptl_crystal_F_000             6320
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0860P)^2^+93.3056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6809
_reflns_number_total             6986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01186j2.cif
_cod_data_source_block           IMP-32-Hf
_cod_depositor_comments
'Adding full bibliography for 7126681--7126683.cif.'
_cod_original_formula_sum        'C24 H32 Hf1.50 N3 O9.50 Si'
_cod_database_code               7126683
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90061
_shelx_fab_checksum              42221