Copper complexes bearing C-scorpionate ligands: Synthesis, characterization and catalytic activity for azide-alkyne cycloaddition in aqueous medium
Mahmoud, Abdallah G.; Martins, Luísa M.D.R.S.; Guedes da Silva, M. Fátima C.; Pombeiro, Armando J.L.; Inorganica Chimica Acta 483 (2018) 371–378; doi:10.1016/j.ica.2018.08.052

data_1563876
_publ_section_title
;
 Copper complexes bearing C-scorpionate ligands: Synthesis,
 characterization and catalytic activity for azide-alkyne cycloaddition in
 aqueous medium
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              371
_journal_page_last               378
_journal_paper_doi               10.1016/j.ica.2018.08.052
_journal_volume                  483
_journal_year                    2018
_chemical_formula_moiety         'C28 H22 Br Cu N6, C H2 Cl2'
_chemical_formula_sum            'C29 H24 Br Cl2 Cu N6'
_chemical_formula_weight         670.89
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.371(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.728(3)
_cell_length_b                   18.134(6)
_cell_length_c                   18.107(7)
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.25
_cell_volume                     2865.0(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4751
_diffrn_reflns_av_unetI/netI     0.1985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58662
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.835
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_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     352
_refine_ls_number_reflns         5532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.2374
_refine_ls_R_factor_gt           0.0768
_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^)+(0.0759P)^2^+2.8301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.2052
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2185
_reflns_number_total             5532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2018-483-371.cif
_cod_data_source_block           Compound1
_cod_original_cell_volume        2865.1(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563876
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.871
_shelx_res_checksum              27685
_shelx_hkl_checksum              30445