[3,9-Dimethyl-4,8-diaza-3,8-undecadiene-2,10-dione dioximato(1‒)](thiocyanato)copper(II) and [3,6,6,9-Tetramethyl-4,8-diaza-3,8-undecadiene-2,10-dione dioximato(1‒)](isothiocyanato)copper(II)
Tahirov, T. H.; Lu, T.-H.; Luh, H.; Lai, C.-Y.; Chung, C.-S.; Acta Crystallographica Section C 51 (1995) 846–849; doi:10.1107/S0108270194012898

data_2003470
_publ_section_title
;
 [3,9-Dimethyl-4,8-diaza-3,8-undecadiene-2,10-dione
 dioximato(1--)](thiocyanato)copper(II) and
 [3,6,6,9-Tetramethyl-4,8-diaza-3,8-undecadiene-2,10-dione
 dioximato(1--)](isothiocyanato)copper(II)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              846
_journal_page_last               849
_journal_paper_doi               10.1107/S0108270194012898
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C12 H19 Cu N5 O2 S'
_chemical_formula_weight         360.92
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.152(7)
_cell_angle_beta                 98.77(1)
_cell_angle_gamma                100.49(2)
_cell_formula_units_Z            2
_cell_length_a                   7.275(3)
_cell_length_b                   7.7110(7)
_cell_length_c                   14.293(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      8.05
_cell_volume                     778.8(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7252
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.54
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.7861
_exptl_absorpt_correction_type   'psi scan (Northe, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.32(18)
_refine_diff_density_min         -1.12(18)
_refine_ls_extinction_coef       0.7(1)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   2.37
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4193
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.099
_reflns_number_observed          4193
_reflns_number_total             6839
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            kh1000.cif
_cod_data_source_block           kh1000a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion
  between hydrogen and holmium.

  Andrius Merkys
  2013-10-16

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        778.9(4)
_cod_database_code               2003470