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_4300845
_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 Cu3 I3 N6 S3'
_chemical_formula_weight         877.79
_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                68.835(4)
_cell_angle_beta                 73.432(4)
_cell_angle_gamma                87.814(4)
_cell_formula_units_Z            2
_cell_length_a                   7.883(2)
_cell_length_b                   12.164(3)
_cell_length_c                   12.615(3)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.214
_cell_measurement_theta_min      3.050
_cell_volume                     1078.4(5)
_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    'SHELXS-97 (Sheldrick, 1990)'
_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 0.914
_diffrn_measured_fraction_theta_max 0.914
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10143
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0.09
_diffrn_standards_number         180
_exptl_absorpt_coefficient_mu    7.522
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.055
_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    2.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.457
_exptl_crystal_size_mid          0.404
_exptl_crystal_size_min          0.282
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0378P)^2^+4.6416P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4744
_reflns_number_total             4872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0484809si20041104_101328_1.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4300845