Bis(2,2'-bipyridine-κ<i>N</i>,<i>N</i>'){[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-ylsulfanyl]acetato-κ<i>O</i>}copper(II) [5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-ylsulfanyl]acetate dihydrate
Gao, Shan; Huo, Li-Hua; Zhao, Hui; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m126–m128; doi:10.1107/S1600536804032647

data_2204950
_publ_section_title
;Bis(2,2'-bipyridine-\k<i>N</i>,<i>N</i>'){[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-ylsulfanyl]acetato-\k<i>O</i>}copper(II)
 [5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-ylsulfanyl]acetate dihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m126
_journal_page_last               m128
_journal_paper_doi               10.1107/S1600536804032647
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu (C6 H5 N2 O4 S3) (C10 H8 N2)2] (C6 H5 N2 O4 S3), 2H2 O'
_chemical_formula_moiety
'C26 H21 Cu N6 O4 S3 +, C6 H5 N2 O4 S3 -, 2H2 O'
_chemical_formula_sum            'C32 H30 Cu N8 O10 S6'
_chemical_formula_weight         942.54
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\kN,N'){[5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-
ylsulfanyl]acetato-\kO}copper(II)
5-(carboxymethylsulfanyl)-1,3,4-thiadiazol-2-ylsulfanylacetate dihydrate
;
_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                91.860(10)
_cell_angle_beta                 91.53(2)
_cell_angle_gamma                92.280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.900(2)
_cell_length_b                   12.197(2)
_cell_length_c                   14.772(3)
_cell_measurement_reflns_used    16305
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1960.5(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18913
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8693
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.091P)^2^+0.5195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.141
_refine_ls_wR_factor_ref         0.156
_reflns_number_gt                6237
_reflns_number_total             8693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6456.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-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_original_cell_volume        1960.6(7)
_cod_database_code               2204950
_cod_database_fobs_code          2204950