Cu(II)-Hydrazide Coordination Compound Supported on Silica Gel as an Efficient and Recyclable Heterogeneous Catalyst for Green Click Synthesis of β-Hydroxy-1,2,3-triazoles in Water
Emami, Marzieh; Bikas, Rahman; Noshiranzadeh, Nader; Kozakiewicz, Anna; Lis, Tadeusz; ACS Omega  (2020) –; doi:10.1021/acsomega.0c01491

data_4517703
_publ_section_title
;
 Cu(II)-Hydrazide Coordination Compound Supported on Silica Gel as an
 Efficient and Recyclable Heterogeneous Catalyst for Green Click Synthesis
 of \b-Hydroxy-1,2,3-triazoles in Water
;
_journal_name_full               'ACS Omega'
_journal_paper_doi               10.1021/acsomega.0c01491
_journal_year                    2020
_chemical_formula_moiety         'C18 H14 Cl Cu N3 O3, C H4 O'
_chemical_formula_sum            'C19 H18 Cl Cu N3 O4'
_chemical_formula_weight         451.35
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 105.07(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.822(4)
_cell_length_b                   8.919(3)
_cell_length_c                   19.088(7)
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3.0
_cell_volume                     1779.0(12)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Kuma KM4 kappa-geometry diffractometer with a CCD detector
;
_diffrn_measurement_method       /w
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    1.411
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a
multifaceted crystal model based on expressions
derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0544P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2926
_reflns_number_total             4101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c01491_si_002.cif
_cod_data_source_block           me2055a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4517703
_shelx_estimated_absorpt_t_min   0.785
_shelx_estimated_absorpt_t_max   0.920
_shelxl_version_number           2013-2
_shelx_res_checksum              4124
_shelx_hkl_checksum              73472