Bis[μ-(di-2-pyridyl ketone thiosemicarbazonato-<i>N</i>^1^,<i>N</i>'',<i>S</i>:<i>N</i>')]bis[(acetato-<i>O</i>)copper(II)] Dimethanol Solvate
Chun-Ying Duan; Xiao-Zeng You; T.C.W. Mak; Acta Crystallographica Section C 54 (1998) 1397–1399; doi:10.1107/S0108270198004764

data_2007759
_publ_section_title
;Bis[\m-(di-2-pyridyl ketone
 thiosemicarbazonato-<i>N</i>^1^,<i>N</i>'',<i>S</i>:<i>N</i>')]bis[(acetato-<i>O</i>)copper(II)]
 Dimethanol Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1397
_journal_page_last               1399
_journal_paper_doi               10.1107/S0108270198004764
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2(C2 H3 O2)2(C12 H10 N5 S)2] , 2CH4 O'
_chemical_formula_moiety         '(C14 H13 Cu N5 O2 S)2 , 2(C H4 O)'
_chemical_formula_sum            'C30 H34 Cu2 N10 O6 S2'
_chemical_formula_weight         821.89
_chemical_name_systematic
;
Bis[di-[(2-pyridine)ketone thiosemicarbazone]copper(II) acetate ]
dimethanol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.457(2)
_cell_length_b                   13.3460(10)
_cell_length_c                   12.8960(10)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.75
_cell_volume                     3540.2(6)
_computing_cell_refinement       Biotex
_computing_data_collection       'Biotex (Krause & Phillips, 1992)'
_computing_data_reduction        Biotex
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC imaging-plate'
_diffrn_measurement_method       'taking oscillation IP photos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3719
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    'H atoms riding with fiexed Uiso'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.448
_refine_ls_restrained_S_obs      1.146
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_obs          0.0637
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w  = 1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2548
_refine_ls_wR_factor_obs         0.1682
_reflns_number_observed          2519
_reflns_number_total             3553
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sk1118.cif
_cod_data_source_block           dcu2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0150P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0150P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3540.2(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2007759