A Bis(6-methyl-2-pyridylmethyl) Thioether (DMPT) Copper(II) Complex, [Cu(OSO~2~CF~3~)~2~(C~14~H~16~N~2~S)].CH~2~Cl~2~
Diebold, A.; Kyritsakas, N.; Fischer, J.; Weiss, R.; Acta Crystallographica Section C 52 (1996) 632–634; doi:10.1107/S0108270195012649

data_2004658
_publ_section_title
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 A Bis(6-methyl-2-pyridylmethyl) Thioether (DMPT) Copper(II) Complex,
 [Cu(OSO~2~CF~3~)~2~(C~14~H~16~N~2~S)].CH~2~Cl~2~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              632
_journal_page_last               634
_journal_paper_doi               10.1107/S0108270195012649
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C F3 O3 S)2 (C14 H16 N2 S)],C H2 Cl2'
_chemical_formula_moiety         'C16 H16 Cu F6 N2 O6 S3 , C H2 Cl2'
_chemical_formula_sum            'C17 H18 Cl2 Cu F6 N2 O6 S3'
_chemical_formula_weight         691.0
_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                98.35(2)
_cell_angle_beta                 89.96(2)
_cell_angle_gamma                62.55(2)
_cell_formula_units_Z            2
_cell_length_a                   12.391(4)
_cell_length_b                   13.403(4)
_cell_length_c                   8.849(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     1286.5(8)
_diffrn_measurement_device       'Phillips PW1100/16'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2655
_diffrn_reflns_theta_max         51
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.364
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2173
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.07
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/\s^2^(F^2^) where \s^2^(F^2^) = \s^2^(counts)+(0.08I)^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2173
_reflns_number_total             2655
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1205.cif
_cod_data_source_block           pa1205a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F^2^) where \s^2^(F^2^)
= \s^2^(counts)+(0.08I)^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^2^) where \s^2^(F^2^) =
\s^2^(counts)+(0.08I)^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004658