(2,2'-Diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(oxydiacetato-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II) monohydrate
Zhi-Yong Wu; Duan-Jun Xu; Yue Luo; Jing-Yun Wu; Michael Y. Chiang; Acta Crystallographica Section C 59 (2003) m307–m309; doi:10.1107/S0108270103013581

data_2013439
_publ_section_title
;(2,2'-Diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>^3^,<i>N</i>^3'^)(oxydiacetato-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')copper(II)
 monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m307
_journal_page_last               m309
_journal_paper_doi               10.1107/S0108270103013581
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cu (C4 H4 O5) (C6 H6 N4 S2)], H2 O'
_chemical_formula_moiety         'C10 H10 Cu N4 O5 S2, H2 O'
_chemical_formula_sum            'C10 H12 Cu N4 O6 S2'
_chemical_formula_weight         411.93
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.64(3)
_cell_angle_beta                 62.33(3)
_cell_angle_gamma                71.74(3)
_cell_formula_units_Z            2
_cell_length_a                   9.688(4)
_cell_length_b                   9.720(4)
_cell_length_c                   9.831(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      5.1
_cell_volume                     751.8(6)
_computing_cell_refinement       'MSC/AFC diffractometer control'
_computing_data_collection
'MSC/AFC diffractometer control (Molecular Structure Corporation, 1992)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1992)'
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997), XP (Siemens, 1994)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3116
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.766
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.059
_refine_ls_R_factor_gt           0.032
_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^)+(0.0397P)^2^+0.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.083
_refine_ls_wR_factor_ref         0.093
_reflns_number_gt                2166
_reflns_number_total             2932
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1428.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'psi scan' changed to
'psi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2013439
_cod_database_fobs_code          2013439