Stable Cu(I) Complexes with Thioamidoguanidine Possessing Halide-Bridge Structure
Santosh K. Sahoo; Nilufa Khatun; Himanshu Sekhar Jena; Bhisma K. Patel; Inorganic Chemistry 51 (2012) 10800–10807; doi:10.1021/ic301429g

data_4330669
_publ_section_title
;
 Stable Cu(I) Complexes with Thioamidoguanidine Possessing Halide-Bridge
 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10800
_journal_page_last               10807
_journal_paper_doi               10.1021/ic301429g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C44 H56 Br3 Cu3 N8 O4 S4'
_chemical_formula_sum            'C44 H56 Br3 Cu3 N8 O4 S4'
_chemical_formula_weight         1319.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                81.033(2)
_cell_angle_beta                 75.174(2)
_cell_angle_gamma                77.727(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8009(5)
_cell_length_b                   14.6565(6)
_cell_length_c                   14.8317(6)
_cell_measurement_reflns_used    2314
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.13
_cell_measurement_theta_min      2.05
_cell_volume                     2613.34(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35550
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    3.711
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       cube
_exptl_crystal_F_000             1328.0
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                7046
_reflns_number_total             13060
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301429g_si_002_3.cif
_cod_data_source_block           Complex-C
_cod_database_code               4330669