Construction of a Novel Copper(I) Chain Polymer of Hexanuclear Cu6(2-SC5H4NH)6I6 Cores with A New (μ3-S) Mode of Bonding of Pyridine-2-thione and of an Unusual Triangular Cu3I3(dppe)3(2-SC5H4NH) Cluster
Tarlok S. Lobana; Ritu Sharma; Elena Bermejo; Alfonso Castineiras; Inorganic Chemistry 42 (2003) 7728–7730; doi:10.1021/ic034770y

data_4312619
_publ_section_title
;
 Construction of a Novel Copper(I) Chain Polymer of Hexanuclear
 Cu6(2-SC5H4NH)6I6 Cores with A New (\m3-S) Mode of Bonding of
 Pyridine-2-thione and of an Unusual Triangular Cu3I3(dppe)3(2-SC5H4NH)
 Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7728
_journal_page_last               7730
_journal_paper_doi               10.1021/ic034770y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C17 H18 Cu3 I3 N4 S3'
_chemical_formula_weight         945.85
_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                64.097(3)
_cell_angle_beta                 79.996(4)
_cell_angle_gamma                81.448(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0465(16)
_cell_length_b                   13.454(3)
_cell_length_c                   13.770(3)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.86
_cell_volume                     1316.1(5)
_computing_cell_refinement       'SMART-Software (Bruker, 1998)'
_computing_data_collection       'SMART-Software (Bruker, 1998)'
_computing_data_reduction        'SAINT-Software (Bruker, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ' Bruker SMART CDD-1000'
_diffrn_measurement_method       '  omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13160
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.172
_exptl_absorpt_correction_T_max  0.7084
_exptl_absorpt_correction_T_min  0.1484
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.150
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                3967
_reflns_number_total             5354
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034770ysi20031015_110554_2.cif
_cod_data_source_block           01il01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4312619