Anion Regulates <b>scu</b> Topological Porous Coordination Polymers into the Acetylene Trap.
Wang, Huijie; Duan, Yuefeng; Wang, Ying; Huang, Yuhang; Ge, Kai; Wang, Suna; Zheng, Baishu; Wang, Zhaoxu; Bai, Junfeng; Duan, Jingui; ACS applied materials & interfaces 14 (2022) 13550–13559; doi:10.1021/acsami.2c01940

data_4519370
_publ_section_title
;
 Anion Regulates <b>scu</b> Topological Porous Coordination Polymers into
 the Acetylene Trap.
;
_journal_issue                   11
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              13550
_journal_page_last               13559
_journal_paper_doi               10.1021/acsami.2c01940
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C26 H19 Cu2 F6 N8 O5 Ti'
_chemical_formula_weight         812.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_Hall           '-C 2 2'
_space_group_name_H-M_alt        'C m m m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1998(17)
_cell_length_b                   16.7324(10)
_cell_length_c                   15.6480(10)
_cell_measurement_reflns_used    7605
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.072
_cell_measurement_theta_min      2.433
_cell_volume                     7383.5(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.296
_diffrn_reflns_theta_min         1.415
_exptl_absorpt_coefficient_mu    0.713
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.731
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00020(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0424
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3300
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am2c01940_si_003.cif
_cod_data_source_block           as
_cod_database_code               4519370
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.932
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              71933
_shelx_hkl_checksum              54012