New copper carboxyl-ate pyrene dimers: synthesis, crystal structure, Hirshfeld surface analysis and electrochemical characterization.
Nogué-Guzmán, Vianca C; Burgos-Suazo, Alejandro; Rivera-Reyes, Javier O; Montes Quiñones, Vasti P; Ramis-Aybar, Paola C; Burgos-Jiménez, Adriana C; González-Nieves, Karilys; Piñero-Cruz, Dalice M; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 1–9; doi:10.1107/S2056989023010277

data_2022994
_publ_section_title
;
 New copper carboxyl-ate pyrene dimers: synthesis, crystal structure,
 Hirshfeld surface analysis and electrochemical characterization.
;
_journal_coeditor_code           NY2001
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1
_journal_page_last               9
_journal_paper_doi               10.1107/S2056989023010277
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C17 H9 O2)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C72 H48 Cu2 O10 S2'
_chemical_formula_sum            'C72 H48 Cu2 O10 S2'
_chemical_formula_weight         1264.30
_chemical_name_systematic
'Bis(dimethyl sulfoxide)tetrakis(\m-pyrene-1-carboxylato)dicopper(<i>Cu</i>---<i>Cu</i>)'
_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-2018/3
_cell_angle_alpha                101.0440(10)
_cell_angle_beta                 98.1360(10)
_cell_angle_gamma                104.1420(10)
_cell_formula_units_Z            1
_cell_length_a                   10.52830(10)
_cell_length_b                   11.8583(2)
_cell_length_c                   11.94010(10)
_cell_measurement_reflns_used    5097
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.818
_cell_measurement_theta_min      0.778
_cell_volume                     1390.69(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku SuperNova Hypix6000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            78157
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.642
_diffrn_reflns_theta_min         3.848
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.465
_refine_ls_extinction_coef       0.00045(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0369P)^2^+1.3914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                4827
_reflns_number_total             5097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ny2001sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 2022994--2022995.cif.'
_cod_database_code               2022994
_cod_database_fobs_code          2022994
_shelx_estimated_absorpt_t_min   0.778
_shelx_estimated_absorpt_t_max   0.818
_shelx_hkl_checksum              57397
_shelx_res_checksum              64852