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_4330667
_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         'C22 H26 Cu I N4 O2 S'
_chemical_formula_sum            'C22 H26 Cu I N4 O2 S'
_chemical_formula_weight         600.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.048(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3537(12)
_cell_length_b                   15.7364(10)
_cell_length_c                   14.7465(10)
_cell_measurement_reflns_used    2541
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.31
_cell_measurement_theta_min      2.12
_cell_volume                     4737.1(5)
_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  0.1469
_diffrn_reflns_av_sigmaI/netI    0.0951
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23801
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    2.340
_exptl_absorpt_correction_T_max  0.519
_exptl_absorpt_correction_T_min  0.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       rod
_exptl_crystal_F_000             2400.0
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.803
_refine_diff_density_min         -2.148
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0799
_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^)+(0.1385P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2485
_reflns_number_gt                3286
_reflns_number_total             5953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301429g_si_002_1.cif
_cod_data_source_block           Complex-A
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330667