Bis(2-amino-2-thiazolinium) tetra-μ-formato-κ^8^<i>O</i>:<i>O</i>'-bis[(formato-κ<i>O</i>)copper(II)]
Sieroń, Lesław; Acta Crystallographica Section C 63 (2007) m199–m200; doi:10.1107/S0108270107013303

data_2015952
_publ_section_title
;
 Bis(2-amino-2-thiazolinium)
 tetra-\m-formato-\k^8^<i>O</i>:<i>O</i>'-bis[(formato-\k<i>O</i>)copper(II)]
;
_journal_coeditor_code           HJ3035
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m199
_journal_page_last               m200
_journal_paper_doi               10.1107/S0108270107013303
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C3 H7 N2 S)2 [Cu2 (C H O2)6]'
_chemical_formula_moiety         '2(C3 H7 N2 S +), C6 H6 Cu2 O12 2-'
_chemical_formula_sum            'C12 H20 Cu2 N4 O12 S2'
_chemical_formula_weight         603.56
_chemical_name_systematic
;
Bis(2-amino-2-thiazolinium)
tetra-\m-formato-\k^8^O:O')bis[(formato-\kO)copper(II)]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_cell_angle_alpha                80.022(6)
_cell_angle_beta                 80.203(5)
_cell_angle_gamma                67.250(8)
_cell_formula_units_Z            1
_cell_length_a                   6.5347(5)
_cell_length_b                   7.5170(8)
_cell_length_c                   12.4428(5)
_cell_measurement_reflns_used    6467
_cell_measurement_temperature    294
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.9
_cell_volume                     551.54(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'SHELXTL and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
PLATON (Spek, 2003) and publCIF (Westrip, 2007)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 8.2356
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8874
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0249
_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^)+(0.0431P)^2^+0.0951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                2228
_reflns_number_total             2530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3035.cif
_cod_data_source_block           I
_cod_database_code               2015952
_cod_database_fobs_code          2015952