Tetraethylammonium (2,2-Dicyano-1,1-ethylenedithiolato-<i>S</i>,<i>S</i>')bis(triphenylphosphino-<i>P</i>)copper(I), (Et~4~ N)[Cu(PPh~3~)~2~{S~2~C~2~(CN)~2~}]
Su, Weiping; Hong, Maochun; Cao, Rong; Liu, Hanqin; Acta Crystallographica Section C 54 (1998) 337–338; doi:10.1107/S0108270197009815

data_2007068
_publ_section_title
;Tetraethylammonium
 (2,2-Dicyano-1,1-ethylenedithiolato-<i>S</i>,<i>S</i>')bis(triphenylphosphino-<i>P</i>)copper(I),
 (Et~4~ N)[Cu(PPh~3~)~2~{S~2~C~2~(CN)~2~}]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              337
_journal_page_last               338
_journal_paper_doi               10.1107/S0108270197009815
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C8 H20 N1) [Cu (C4 N2 S2) (C18 H15 P1)2]'
_chemical_formula_moiety         'C40 H30 Cu N2 P2 S2,C8 H20 N'
_chemical_formula_sum            'C48 H50 Cu N3 P2 S2'
_chemical_formula_weight         858.6
_chemical_name_systematic
;
Tatraethylammonium Bis(tripenylphosphino)copper(I)(2,2-dicyano-1,1-
ethylenedithiolate, (Et~4~N)[Cu(PPh~3~)~2~{S~2~C~2~(CN)~2~}]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           3
_space_group_name_Hall           'P 2'
_space_group_name_H-M_alt        'P 1 1 2'
_symmetry_space_group_name_H-M   'P 1 1 2'
_atom_type_scat_source           IntTabIV
_audit_creation_method           'from CIF by our laboratory'
_cell_angle_alpha                88.71(2)
_cell_angle_beta                 99.55(2)
_cell_angle_gamma                99.99(2)
_cell_formula_units_Z            2
_cell_length_a                   10.532(2)
_cell_length_b                   12.384(2)
_cell_length_c                   18.095(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      9.0
_cell_volume                     2292.1(9)
_computing_cell_refinement
'MolEN (Fair, 1990) and CAD-4 SDP/VAX (Enraf-Nonius, 1989)'
_computing_data_collection
'CONTROL (Molecular Structure Corporation, 1988)'
_computing_data_reduction        'CAD-4 SDP/VAX'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF (local program)'
_computing_structure_refinement
'LSFM (B. A. Frenz & Associates Inc., 1985) in MolEN'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_measurement_device       'Enrf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8062
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type
'empirical \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.44
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6163
_refine_ls_R_factor_obs          .052
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)+ 0.01(Fo^2^)+ 1.0]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          6163
_reflns_number_total             8050
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bs1018.cif
_cod_data_source_block           CUP2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo)+ 0.01(Fo^2^)+
1.0]' 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)+
0.01(Fo^2^)+ 1.0]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2293.4(13)
_cod_original_sg_symbol_H-M      'P -1'
_cod_database_code               2007068