Effect of non-covalent self-dimerization on the spectroscopic and electrochemical properties of mixed Cu(i) complexes
Cáceres-Vásquez, Joaquín; Jara, Danilo H.; Costamagna, Juan; Martínez-Gómez, Fabián; Silva, Carlos P.; Lemus, Luis; Freire, Eleonora; Baggio, Ricardo; Vera, Cristian; Guerrero, Juan; RSC Advances 13 (2023) 825–838; doi:10.1039/D2RA05341A

data_7246073
_publ_section_title
;
 Effect of non-covalent self-dimerization on the spectroscopic and
 electrochemical properties of mixed Cu(i) complexes
;
_journal_issue                   2
_journal_name_full               'RSC Advances'
_journal_page_first              825
_journal_page_last               838
_journal_paper_doi               10.1039/D2RA05341A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C31 H27 Br Cu N2 O P'
_chemical_formula_sum            'C31 H27 Br Cu N2 O P'
_chemical_formula_weight         617.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-28 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                84.458(3)
_cell_angle_beta                 85.700(3)
_cell_angle_gamma                63.811(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8750(3)
_cell_length_b                   9.9744(3)
_cell_length_c                   15.7009(5)
_cell_measurement_reflns_used    2896
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.217
_cell_measurement_theta_min      3.884
_cell_volume                     1380.34(8)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23131
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.541
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       fragment
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.60
_exptl_transmission_factor_min   0.60
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5396
_refine_ls_number_restraints     309
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0315P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2814
_reflns_number_total             5396
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05341a2.cif
_cod_data_source_block           5
_cod_depositor_comments
;

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H54 Br2 Cu2 N4 O2 P2'
_cod_original_formula_weight         1235.93
_cod_original_formula_moiety         'C62 H54 Br2 Cu2 N4 O2 P2'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1380.36(8)
_cod_database_code               7246073
_shelxl_version_number           2014/6
_shelx_res_checksum              20088