Stabilization of Copper(II) Thiosulfonate Coordination Complexes Through Cooperative Hydrogen Bonding Interactions
Adam J. Fischmann; Craig M. Forsyth; Leone Spiccia; Inorganic Chemistry 47 (2008) 10565–10574; doi:10.1021/ic801234c

data_4306402
_publ_section_title
;
Stabilization of Copper(II) Thiosulfonate Coordination Complexes Through
Cooperative Hydrogen Bonding Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10565
_journal_page_last               10574
_journal_paper_doi               10.1021/ic801234c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C16 H31 Cu N4 O2 S2, Cl O4'
_chemical_formula_sum            'C16 H31 Cl Cu N4 O6 S2'
_chemical_formula_weight         538.56
_chemical_name_common            AF-5-83d
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.490(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3020(14)
_cell_length_b                   8.5975(10)
_cell_length_c                   24.084(3)
_cell_measurement_reflns_used    97
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      0
_cell_volume                     2325.2(5)
_computing_cell_refinement       'Apex II (Bruker)'
_computing_data_collection       'Apex II (Bruker)'
_computing_data_reduction        'Apex II (Bruker)'
_computing_molecular_graphics    X-Seed
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       'Thin Slice Phi/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  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23438
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          .03
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.394
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0808
_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^)+(0.0000P)^2^+12.3504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                5117
_reflns_number_total             5426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801234c_si_001.cif
_cod_data_source_block           AF-5-83d
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306402