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_7134785
_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         'C12 H13 Li O2, C4 H8 O2'
_chemical_formula_sum            'C16 H21 Li O4'
_chemical_formula_weight         284.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                86.246(8)
_cell_angle_beta                 82.777(9)
_cell_angle_gamma                81.975(9)
_cell_formula_units_Z            2
_cell_length_a                   5.8667(6)
_cell_length_b                   8.5710(8)
_cell_length_c                   16.0568(16)
_cell_measurement_reflns_used    1337
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.2850
_cell_measurement_theta_min      5.2270
_cell_volume                     792.20(14)
_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 0.976
_diffrn_measured_fraction_theta_max 0.937
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4289
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.446
_diffrn_reflns_theta_min         5.218
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022) 
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    1.192
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+0.2196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.2006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1987
_reflns_number_total             2988
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01112d2.cif
_cod_data_source_block           IMP35
_cod_depositor_comments
'Adding full bibliography for 7134785--7134788.cif.'
_cod_database_code               7134785
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              60390
_shelx_hkl_checksum              31492