New mononuclear Cu(i) compounds: synthesis, characterization, and application to the electroreduction of CO2
Arévalo, Alma; Juárez-Francisco, Enrique; Roa, Diego A.; Flores-Alamo, Marcos; García, Juventino J.; Catalysis Science & Technology 14 (2024) 5394–5404; doi:10.1039/D4CY00759J

data_1572250
_publ_section_title
;
 New mononuclear Cu(i) compounds: synthesis, characterization, and
 application to the electroreduction of CO2
;
_journal_issue                   18
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              5394
_journal_page_last               5404
_journal_paper_doi               10.1039/D4CY00759J
_journal_volume                  14
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C28 H39 Cu N O3 P3'
_chemical_formula_sum            'C28 H39 Cu N O3 P3'
_chemical_formula_weight         594.05
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-12-12T12:47:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-12-13 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4119(11)
_cell_length_b                   15.363(2)
_cell_length_c                   18.5644(17)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.372
_cell_measurement_theta_min      4.074
_cell_volume                     2969.5(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material
;	
        L. J. Farrugia, WinGX and ORTEP for Windows: an update, 
	J. Appl. Cryst. 45 (2012)  849-854.   
;
_computing_structure_refinement
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_structure_solution
;
      'SHELXS-2018 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0029131
_diffrn_orient_matrix_UB_12      -0.0046905
_diffrn_orient_matrix_UB_13      0.037988
_diffrn_orient_matrix_UB_21      0.0224585
_diffrn_orient_matrix_UB_22      -0.0434136
_diffrn_orient_matrix_UB_23      -0.0031661
_diffrn_orient_matrix_UB_31      0.0644172
_diffrn_orient_matrix_UB_32      0.0146484
_diffrn_orient_matrix_UB_33      0.0027131
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16522
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.616
_diffrn_reflns_theta_min         3.474
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
        Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
;
 Flack x determined using 1636 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+1.3626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.699
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                5277
_reflns_number_total             7018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cy00759j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1572249--1572251.cif.'
_cod_database_code               1572250
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              29976
_shelx_hkl_checksum              69684