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_4311763
_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            'C6 H20 Cu N4 O4 S2'
_chemical_formula_weight         339.92
_chemical_name_systematic
'(tris(2-aminoethyl)amine)-(thiosulfato-S)-copper(II) hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-06-02T12:15:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.894(2)
_cell_length_b                   10.053(2)
_cell_length_c                   12.238(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1309.2(4)
_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 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14532
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0298P)^2^+0.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                2566
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0492800si20040602_064004_4.cif
_cod_data_source_block           adam1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1309.2(5)
_cod_database_code               4311763