Organometallic and zeolitic ultralight MOFs from lithium alkynyl building blocks.
Zhang, Ruichen; O'Brien, Tom; Abdilah, Fauzi; White, Andrew J. P.; Lickiss, Paul D.; Davies, Robert P.; Chemical communications (Cambridge, England) 61 (2025) 11637–11640; doi:10.1039/d5cc01112d

data_7134788
_publ_section_title
;
 Organometallic and zeolitic ultralight MOFs from lithium alkynyl building
 blocks.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11637
_journal_page_last               11640
_journal_paper_doi               10.1039/d5cc01112d
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C32 H60 Li4 O6 Si4, C4 H8 O2'
_chemical_formula_sum            'C36 H68 Li4 O8 Si4'
_chemical_formula_weight         769.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.552(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8090(2)
_cell_length_b                   27.6823(6)
_cell_length_c                   16.7998(3)
_cell_measurement_reflns_used    4572
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.2600
_cell_measurement_theta_min      4.2030
_cell_volume                     4842.76(17)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_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      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16574
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.704
_diffrn_reflns_theta_min         4.203
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.112
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         9263
_refine_ls_number_restraints     308
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0788
_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^)+(0.1600P)^2^+0.5659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6143
_reflns_number_total             9263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01112d2.cif
_cod_data_source_block           IMP36
_cod_depositor_comments
'Adding full bibliography for 7134785--7134788.cif.'
_cod_original_cell_volume        4842.73(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134788
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74349
_shelx_hkl_checksum              85628