Copper complexes of arylselenolate-based ligands: synthesis and catalytic activity in azide‒alkyne cycloaddition reactions
Chauhan, Rohit Singh; Oza, Dhvani; Yadav, Seema; Dash, Chandrakanta; Slawin, Alexandra M. Z.; Shivran, Neelam; New Journal of Chemistry 43 (2019) 2381–; doi:10.1039/C8NJ04602F

data_7058084
_publ_section_title
;
 Copper complexes of arylselenolate-based ligands: synthesis and catalytic
 activity in azide--alkyne cycloaddition reactions
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2381
_journal_paper_doi               10.1039/C8NJ04602F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C41 H34 Cl Cu N P2 Se'
_chemical_formula_sum            'C41 H34 Cl Cu N P2 Se'
_chemical_formula_weight         780.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-04-09
_audit_creation_method           'by CrystalStructure 4.2'
_audit_update_record
;
2018-07-16 deposited with the CCDC.
2019-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.7253(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.4786(2)
_cell_length_b                   10.12288(17)
_cell_length_c                   24.3681(4)
_cell_measurement_reflns_used    27457
_cell_measurement_temperature    125
_cell_measurement_theta_max      75.31
_cell_measurement_theta_min      3.05
_cell_volume                     3563.97(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.8d (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40406
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         75.544
_diffrn_reflns_theta_min         3.059
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.8d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1588.00
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0496P)^2^+3.8383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6614
_reflns_number_total             7252
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8nj04602f2.cif
_cod_data_source_block           4
_cod_depositor_comments          'Adding full bibliography for 7058084.cif.'
_cod_database_code               7058084
_shelxl_version_number           2013-2
_shelx_res_checksum              33719