SC-SC Anion-Assisted Linker Exchange within a Three-Dimensional Cu(II)-Triazole Framework: A Luminescent Probe for S<sup>2</sup>.
Wang, Ying; Gong, Shuang-Shuang; Liu, Yue; Cheng, Lin; Li, Shuang-Shuang; Zhang, Ying; Cui, Yukun; Liang, Chenlu; Tang, Li; Ren, Peng; Fang, Yu; Day, Gregory S.; ACS omega 6 (2021) 1266–1272; doi:10.1021/acsomega.0c04676

data_4518479
_publ_section_title
;
 SC-SC Anion-Assisted Linker Exchange within a Three-Dimensional
 Cu(II)-Triazole Framework: A Luminescent Probe for S<sup>2</sup>.
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              1266
_journal_page_last               1272
_journal_paper_doi               10.1021/acsomega.0c04676
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C8 H10 Cu N5 O4'
_chemical_formula_weight         303.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3899(14)
_cell_length_b                   14.5663(15)
_cell_length_c                   6.6853(6)
_cell_measurement_reflns_used    1324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5700
_cell_measurement_theta_min      3.3350
_cell_volume                     1109.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3055
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.270
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0428P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.778
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                1298
_reflns_number_total             1753
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c04676_si_001.cif
_cod_data_source_block           A190404A_twin1_hklf4
_cod_original_cell_volume        1109.2(2)
_cod_database_code               4518479
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              52530
_shelx_hkl_checksum              29391