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_7134787
_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         'C5 H8 Li N, 0.18(C4 H8 O2)'
_chemical_formula_sum            'C5.71 H9.42 Li N O0.35'
_chemical_formula_weight         104.67
_space_group_crystal_system      cubic
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-12 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            96
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_cell_length_c                   25.9396(3)
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_cell_measurement_theta_min      4.8190
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_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4511
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.702
_diffrn_reflns_theta_min         4.822
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.897
_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    0.956
_exptl_crystal_description       blocks
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.263
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1189P)^2^+9.7173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                714
_reflns_number_total             791
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           IMP38
_cod_depositor_comments
'Adding full bibliography for 7134785--7134788.cif.'
_cod_original_cell_volume        17453.9(6)
_cod_original_sg_symbol_Hall     '-F 4c 2 3'
_cod_database_code               7134787
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              41995
_shelx_hkl_checksum              66509
_shelx_fab_checksum              54363