An Unusual Zig-Zag 2D Copper(I) Coordination Polymer as an Outstanding Catalyst for Azide-Alkyne “Click” Chemistry at Room Temperature
Bilgic, Mehmet Bilgehan; Kocaarslan, Azra; Kaya, Kerem; Atsay, Armağan; Svensson Grape, Erik; Chen, Jianhong; Yagci, Yusuf; Dalton Transactions  (2022) –; doi:10.1039/D2DT03006C

data_7711801
_publ_section_title
;
 An Unusual Zig-Zag 2D Copper(I) Coordination Polymer as an Outstanding
 Catalyst for Azide-Alkyne &#x201C;Click&#x201D; Chemistry at Room
 Temperature
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03006C
_journal_year                    2022
_chemical_formula_moiety         'C15 H8 Cu2 O5'
_chemical_formula_sum            'C15 H8 Cu2 O5'
_chemical_formula_weight         395.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2022-02-18 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.9500(8)
_cell_length_b                   29.930(6)
_cell_length_c                   12.040(2)
_cell_measurement_reflns_used    25475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.899
_cell_measurement_theta_min      0.064
_cell_volume                     1421.5(5)
_computing_cell_refinement
;
Kabsch, W. (2010). XDS. Acta Crystallographica Section D:
Biological Crystallography, 66(2), 125-132.
;
_computing_data_collection
;
Stef Smeets, Bin Wang, Magdalena O. Cichocka, Jonas Angstrom, Wei Wan.
(2018, April 11). Instamatic (Version 0.6). Zenodo.
http://doi.org/10.5281/zenodo.1217026
;
_computing_data_reduction
;
Kabsch, W. (2010). XDS. Acta Crystallographica Section D:
Biological Crystallography, 66(2), 125-132.
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'JEOL JEM 2100-LaB6'
_diffrn_measurement_method       'continuous rotation'
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0251
_diffrn_reflns_av_R_equivalents  0.1992
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25475
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        0.863
_diffrn_reflns_theta_max         0.899
_diffrn_reflns_theta_min         0.064
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             252
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       1942(35)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2486
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1943
_refine_ls_R_factor_gt           0.1854
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1538P)^2^+1.6297P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4404
_refine_ls_wR_factor_ref         0.4459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2279
_reflns_number_total             2486
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03006c2.cif
_cod_data_source_block           Cu3DED
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711801
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              36610
_shelx_hkl_checksum              81728