Bis(4-methoxybenzaldehyde thiosemicarbazonato-<i>S</i>,<i>N</i>^4^)copper(II)
Duan, Chun-ying; You, Xiao-Zeng; T.C.W. Mak; Acta Crystallographica Section C 54 (1998) 31–33; doi:10.1107/S0108270197012298

data_2006956
_publ_section_title
;
 Bis(4-methoxybenzaldehyde
 thiosemicarbazonato-<i>S</i>,<i>N</i>^4^)copper(II)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              31
_journal_page_last               33
_journal_paper_doi               10.1107/S0108270197012298
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C9 H10 N3 O S)2]'
_chemical_formula_sum            'C18 H20 Cu N6 O2 S2'
_chemical_formula_weight         480.06
_chemical_name_systematic
;
 ?
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.504(3)
_cell_length_b                   5.5750(10)
_cell_length_c                   14.450(2)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.75
_cell_volume                     984.2(3)
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC imaging-plate'
_diffrn_measurement_method       '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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2362
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   'Abscor program (Higashi, 1995)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       prism
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_obs          .0389
_refine_ls_shift/esd_max         0.000
_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^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1321
_refine_ls_wR_factor_obs         .1196
_reflns_number_observed          1777
_reflns_number_total             2260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1119.cif
_cod_data_source_block           dcull8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.1300P] 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^+0.1300P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006956