Synthesis, Characterization, and Structures of Copper(II)-Thiosulfate Complexes Incorporating Tripodal Tetraamine Ligands
Adam J. Fischmann; Andrew C. Warden; Jay Black; Leone Spiccia; Inorganic Chemistry 43 (2004) 6568–6578; doi:10.1021/ic0492800

data_4311762
_publ_contact_author             'Spiccia, Leone'
_publ_contact_author_email       leone.spiccia@sci.monash.edu.au
_publ_section_title
;
 Synthesis, Characterization, and Structures of Copper(II)-Thiosulfate
 Complexes Incorporating Tripodal Tetraamine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6568
_journal_page_last               6578
_journal_paper_doi               10.1021/ic0492800
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C27 H69 Cl3 Cu2 N12 O18 S4'
_chemical_formula_weight         1211.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-06-01T10:51:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0421(3)
_cell_length_b                   12.8448(3)
_cell_length_c                   33.9332(9)
_cell_measurement_temperature    123(2)
_cell_volume                     5248.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.911
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.1208
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36419
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.8897
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.152
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.094
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1098P)^2^+18.0865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                7025
_reflns_number_total             10602
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492800si20040602_064004_3.cif
_cod_data_source_block           me3ts2o3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_database_code               4311762