Crystal structure of tetra-kis-(μ-2-hy-droxy-3,5-di-isoprop-yl-benzoato)bis-[(dimethyl sulfoxide)copper(II)].
Shlian, Daniel G.; Summers, Rachael H.; Martinez, Katelyn; Upmacis, Rita K.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 335–338; doi:10.1107/S205698902400166X

data_2023044
_publ_section_title
;
 Crystal structure of
 tetra-kis-(&#x3bc;-2-hy-droxy-3,5-di-isoprop-yl-benzoato)bis-[(dimethyl
 sulfoxide)copper(II)].
;
_journal_coeditor_code           EV2003
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              335
_journal_page_last               338
_journal_paper_doi               10.1107/S205698902400166X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C13 H17 O3)4 (C2 H6 O S)2]'
_chemical_formula_moiety         'C56 H80 Cu2 O14 S2'
_chemical_formula_sum            'C56 H80 Cu2 O14 S2'
_chemical_formula_weight         1168.40
_chemical_name_systematic
;
Tetrakis(\m-2-hydroxy-3,5-diisopropylbenzoato)bis[(dimethyl
sulfoxide)copper(II)]
;
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                87.275(3)
_cell_angle_beta                 88.918(3)
_cell_angle_gamma                72.096(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2990(17)
_cell_length_b                   11.734(2)
_cell_length_c                   12.846(2)
_cell_measurement_reflns_used    6990
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.31
_cell_volume                     1475.6(4)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19892
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             618
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.523
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6767
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0587P)^2^+0.2858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4879
_reflns_number_total             6767
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ev2003.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023044.cif.'
_cod_database_code               2023044
_shelx_estimated_absorpt_t_min   0.897
_shelx_estimated_absorpt_t_max   0.959
_shelx_hkl_checksum              18803
_shelx_res_checksum              61844