Bis[μ-(di-2-pyridyl ketone thiosemicarbazonato-<i>N</i>^1^,<i>N</i>'',<i>S</i>:<i>N</i>')]bis[(isothiocyanato-<i>N</i>)copper(II)] Bis(dimethylformamide) Solvate
Chun-Ying, Duan; Xiao-Zeng, You; T.C.W.Mak; Acta Crystallographica Section C 54 (1998) 1395–1397; doi:10.1107/S0108270198004843

data_2007758
_publ_section_title
;Bis[\m-(di-2-pyridyl ketone
 thiosemicarbazonato-<i>N</i>^1^,<i>N</i>'',<i>S</i>:<i>N</i>')]bis[(isothiocyanato-<i>N</i>)copper(II)]
 Bis(dimethylformamide) Solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1395
_journal_page_last               1397
_journal_paper_doi               10.1107/S0108270198004843
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu2 (NCS)2 (C12 H10 N5 S)2] , 2C3 H7 NO'
_chemical_formula_sum            'C32 H34 Cu2 N14 O2 S4'
_chemical_formula_weight         902.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.340(2)
_cell_length_b                   11.600(2)
_cell_length_c                   20.898(3)
_cell_measurement_reflns_used    240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.0
_cell_volume                     1982.8(7)
_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       'Oscillation IP photo'
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6725
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   'multi-scan (ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.502
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.176
_refine_ls_hydrogen_treatment    H_atoms_riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.229
_refine_ls_restrained_S_obs      1.176
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_obs          0.0396
_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^)+(0.0500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1207
_refine_ls_wR_factor_obs         0.1033
_reflns_number_observed          3016
_reflns_number_total             3719
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1117.cif
_cod_data_source_block           dcua2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0500P)^2^] 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^)+(0.0500P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2017-06-17
Formula fixed to be consistent with given Z value.                 miguel
;
_cod_original_formula_sum            'C16 H17 Cu N7 O S2'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007758