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_7223277
_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         'C24 H44 Cu3 I8 N8 S2'
_chemical_formula_sum            'C24 H44 Cu3 I8 N8 S2'
_chemical_formula_weight         1714.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2015-11-03 deposited with the CCDC.
2015-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                76.049(2)
_cell_angle_beta                 84.558(2)
_cell_angle_gamma                69.582(2)
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_cell_length_b                   9.7353(5)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.175
_cell_measurement_theta_min      2.705
_cell_volume                     1080.06(10)
_computing_cell_refinement       'APEX2 Software (Bruker, 2010)'
_computing_data_collection       'APEX2 Software (Bruker, 2010)'
_computing_data_reduction        'APEX2 Software (Bruker, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.484
_diffrn_reflns_theta_min         1.353
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.306
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_description       needle
_exptl_crystal_F_000             787
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.828
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     205
_refine_ls_number_reflns         8249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.7974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6657
_reflns_number_total             8249
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra20449f2.cif
_cod_data_source_block           comp_3_new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7223277
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.759
_shelxl_version_number           2013-3
_shelx_res_checksum              23232