Tetraethylammonium (2-Thioxo-1,3-dithiole-4,5-dithiolato-<i>S</i>^4^,<i>S</i>^5^)triphenylphosphinecopper(I)
Sheng, T.; Li, H.; Huang, Q.; Wu, X.; Acta Crystallographica Section C 51 (1995) 2524–2526; doi:10.1107/S0108270195002885

data_2004258
_publ_section_title
;Tetraethylammonium
 (2-Thioxo-1,3-dithiole-4,5-dithiolato-<i>S</i>^4^,<i>S</i>^5^)triphenylphosphinecopper(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2524
_journal_page_last               2526
_journal_paper_doi               10.1107/S0108270195002885
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C29 H35 Cu N P S5'
_chemical_formula_weight         652.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                104.79(2)
_cell_angle_beta                 77.32(2)
_cell_angle_gamma                104.400(10)
_cell_formula_units_Z            4
_cell_length_a                   13.3720(10)
_cell_length_b                   15.427(2)
_cell_length_c                   16.627(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      13.49
_cell_measurement_theta_min      10.25
_cell_volume                     3167.3(13)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22449
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.08
_exptl_absorpt_correction_T_max  1.218
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.58
_refine_ls_hydrogen_treatment
'H atoms positioned geometrically (C---H = 0.95\%A) and not refined'
_refine_ls_number_parameters     667
_refine_ls_number_reflns         6632
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.089
_reflns_number_observed          6632
_reflns_number_total             11127
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            jz1010.cif
_cod_data_source_block           jz1010a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3167.3
_cod_database_code               2004258