A new type of C2H2 binding site in a cis-bridging hexafluorosilicate ultramicroporous material that offers trace C2H2 capture
Song, Bai-Qiao; Gao, Mei-Yan; Mercene van Wyk, Lisa; Deng, Cheng-Hua; Eaby, Alan C.; Wang, Shi-Qiang; Darwish, Shaza; Li, Dan; Qin, Shao-Jie; Peng, Yun-Lei; Yang, Qing-Yuan; Barbour, Leonard J.; Zaworotko, Michael J.; Chemical Science 16 (2025) 9010–9019; doi:10.1039/D5SC00697J

data_1574480
_publ_section_title
;
 A new type of C2H2 binding site in a cis-bridging hexafluorosilicate
 ultramicroporous material that offers trace C2H2 capture
;
_journal_issue                   20
_journal_name_full               'Chemical Science'
_journal_page_first              9010
_journal_page_last               9019
_journal_paper_doi               10.1039/D5SC00697J
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C28 H28 Cu F6 N8 Si'
_chemical_formula_sum            'C28 H28 Cu F6 N8 Si'
_chemical_formula_weight         682.21
_chemical_name_common            C2H2@SIFSIX-bidmb-Cu_act_in-situ
_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
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-07 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.9420(10)
_cell_angle_beta                 101.0710(10)
_cell_angle_gamma                118.1910(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9047(4)
_cell_length_b                   13.3170(4)
_cell_length_c                   13.4147(4)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.44
_cell_volume                     1769.51(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2017)'
_computing_data_reduction        'SAINT V8.37A (Bruker, 2016)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001; Atwood & Barbour, 2003)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56836
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         1.743
_diffrn_source                   'microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2016/2'
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       Block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.143
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0380
_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^)+(0.0369P)^2^+1.0914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0897
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6715
_reflns_number_total             8801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00697j2.cif
_cod_data_source_block           C2H2@SIFSIX-bidmb-Cu_act_in-situ
_cod_depositor_comments
'Adding full bibliography for 1574477--1574483.cif.'
_cod_original_cell_volume        1769.51(9)
_cod_database_code               1574480
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.813
_shelx_estimated_absorpt_t_max   0.905
_shelx_res_checksum              20243
_shelx_fab_checksum              16371