Chemistry of heterocyclic-2-thiones: in situ generated 1-(4,5-dihydro-3-alkyl-imidazolidin-2-yl)-3-alkyl-imidazolidine-2-thione and triiodide form novel mixed valent CuI-II /CuII complexes
Lobana, Tarlok Singh; Sultana, Razia; Castineiras, Alfonso; RSC Adv.  (2015) –; doi:10.1039/C5RA20449F

data_7223275
_publ_section_title
;
 Chemistry of heterocyclic-2-thiones: in situ generated
 1-(4,5-dihydro-3-alkyl-imidazolidin-2-yl)-3-alkyl-imidazolidine-2-thione
 and triiodide form novel mixed valent CuI-II /CuII complexes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA20449F
_journal_year                    2015
_chemical_formula_moiety         'C16 H28 Cu3 I4 N8 S2'
_chemical_formula_sum            'C16 H28 Cu3 I4 N8 S2'
_chemical_formula_weight         1094.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-11-03 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7968(8)
_cell_length_b                   18.0753(8)
_cell_length_c                   19.9867(11)
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7685
_cell_measurement_theta_min      2.4115
_cell_volume                     5706.8(5)
_computing_cell_refinement       'APEX2 Software (Bruker, 2005)'
_computing_data_collection       'APEX2 Software (Bruker, 2005)'
_computing_data_reduction        'APEX2 Software (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            173860
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         1.992
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.712
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.548
_exptl_crystal_description       plate
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.542
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0239
_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^)+(0.0246P)^2^+6.3572P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4898
_reflns_number_total             5851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20449f2.cif
_cod_data_source_block           Comp_1
_cod_database_code               7223275
_shelx_estimated_absorpt_t_min   0.202
_shelx_estimated_absorpt_t_max   0.616
_shelxl_version_number           2013-3
_shelx_res_checksum              12881