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_4519369
_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 H20 Cu2 F6 N8 O5 Zr'
_chemical_formula_weight         856.80
_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                   17.105(11)
_cell_length_b                   28.211(18)
_cell_length_c                   15.588(10)
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.747
_cell_measurement_theta_min      2.344
_cell_volume                     7522(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27487
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.306
_exptl_absorpt_coefficient_mu    0.732
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.757
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3686
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0811
_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^)+(0.1700P)^2^+1.2772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2393
_refine_ls_wR_factor_ref         0.2589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2483
_reflns_number_total             3686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am2c01940_si_004.cif
_cod_data_source_block           as
_cod_database_code               4519369
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.911
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              61994
_shelx_hkl_checksum              47062