Crystal structure of a solvated dinuclear CuII complex derived from 3,3,3′,3′-tetraethyl-1,1′-(furan-2,5-dicarbonyl)bis(thiourea)
Le, Canh Dinh; Nguyen, Hoang Phuc; Pham, Chien Thang; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S2056989024010703

data_2023310
_publ_section_title
;
 Crystal structure of a solvated dinuclear CuII complex derived from
 3,3,3&#x2032;,3&#x2032;-tetraethyl-1,1&#x2032;-(furan-2,5-dicarbonyl)bis(thiourea)
;
_journal_coeditor_code           OO2007
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989024010703
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Cu2 (C16 H22 N4 O3 S2)2], 2C H2 Cl2'
_chemical_formula_moiety         'C32 H44 Cu2 N8 O6 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C34 H48 Cl4 Cu2 N8 O6 S4'
_chemical_formula_weight         1061.92
_chemical_name_systematic
'Bis[\m-3,3,3',3'-tetraethyl-1,1'-(furan-2,5-dicarbonyl)bis(thioureato)]dicopper(II) dichloromethane disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.377(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2290(9)
_cell_length_b                   13.0681(10)
_cell_length_c                   16.9601(15)
_cell_measurement_reflns_used    8429
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.63
_cell_measurement_theta_min      2.89
_cell_volume                     2242.9(3)
_computing_cell_refinement
;
APEX2 (Bruker, 2014)
;
_computing_data_collection
;
SAINT (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_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
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29179
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.761
_diffrn_reflns_theta_min         2.885
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_description       plate
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.445
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         5809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0292P)^2^+0.9669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4232
_reflns_number_total             5809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oo2007.cif
_cod_data_source_block           I
_cod_database_code               2023310
_shelx_estimated_absorpt_t_min   0.831
_shelx_estimated_absorpt_t_max   0.927
_shelx_hkl_checksum              49347
_shelx_res_checksum              12355