Versatility of Heterocyclic Thioamides in the Construction of a Trinuclear Cluster [Cu3I3(dppe)3(SC5H4NH)] and CuILinear Polymers {Cu6(SC5H4NH)6I6}n.2nCH3CN and {CuI6(SC3H6N2)6X6}n (X = Br, I)
Tarlok S. Lobana; Ritu Sharma; Renu Sharma; Sheetal Mehra; Alfonso Castineiras; Peter Turner; Inorganic Chemistry 44 (2005) 1914–1921; doi:10.1021/ic0484809

data_4300844
_publ_contact_author_email       TARLOKSLOBANA@YAHOO.CO.IN
_publ_contact_author_name        'Tarlok S. Lobana'
_publ_section_title
;

Versatility of Heterocyclic Thioamides in the Construction of a Trinuclear

Cluster [Cu3I3(dppe)3(SC5H4NH)] and CuILinear Polymers

{Cu6(SC5H4NH)6I6}n.2nCH3CN and {CuI6(SC3H6N2)6X6}n (X = Br, I)

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1914
_journal_page_last               1921
_journal_paper_doi               10.1021/ic0484809
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C9 H18 Br3 Cu3 N6 S3'
_chemical_formula_weight         736.82
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.016(4)
_cell_angle_beta                 74.724(4)
_cell_angle_gamma                87.670(4)
_cell_formula_units_Z            2
_cell_length_a                   7.5950(19)
_cell_length_b                   11.968(3)
_cell_length_c                   12.225(3)
_cell_measurement_reflns_used    922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.123
_cell_measurement_theta_min      2.908
_cell_volume                     991.9(4)
_computing_cell_refinement       'SAINT (Bruker,1995)'
_computing_data_collection       'SMART (Bruker,1995)'
_computing_data_reduction        'SAINT and XPREP (Bruker 1995)'
_computing_molecular_graphics
;

teXsan for Windows (MSC, 1997)

xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)

ORTEPII  (Johnson,C.K., 1976).

WinGX (Farrugia, 1999)

;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;

attached with Exxon Paratone N, to a short length

of fibre supported on a thin piece of copper wire

inserted in a copper mounting pin.  The crystal was

quenched in a cold nitrogen gas stream from an

Oxford Cryosystems Cryostream.

;
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9787
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         141
_exptl_absorpt_coefficient_mu    9.551
_exptl_absorpt_correction_T_max  0.33112
_exptl_absorpt_correction_T_min  0.08012
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;

Gaussian (Coppens et al., 1965)

XPREP  (Bruker, 1995)

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^==kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.5000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0539
_reflns_number_gt                4100
_reflns_number_total             4589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484809si20041104_101328_4.cif
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4300844