#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/42/2004258.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004258
loop_
_publ_author_name
'Sheng, T.'
'Li, H.'
'Huang, Q.'
'Wu, X.'
_publ_section_title
;Tetraethylammonium
 (2-Thioxo-1,3-dithiole-4,5-dithiolato-S⁴,S⁵)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       ω-2θ
_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/σ²(Fₒ)'
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu1 .32873(7) .25261(6) .63608(6) 3.29(2)
Cu2 .16205(7) .74379(6) .86085(6) 3.31(2)
S1 .3131(2) .39920(10) .67310(10) 3.52(4)
S2 .4770(2) .26880(10) .68410(10) 3.47(5)
S3 .4612(2) .55550(10) .76240(10) 3.30(4)
S4 .60480(10) .44760(10) .76580(10) 3.11(4)
S5 .6554(2) .6498(2) .83400(10) 4.37(5)
S6 .1753(2) .59620(10) .83200(10) 3.33(4)
S7 .0158(2) .72460(10) .80890(10) 3.25(4)
S8 .0307(2) .43710(10) .74190(10) 3.14(4)
S9 -0.10770(10) .54410(10) .72650(10) 3.17(4)
S10 -0.1551(2) .3414(2) .6602(2) 4.67(6)
P1 .2129(2) .14700(10) .57240(10) 2.94(4)
P2 .2781(2) .85280(10) .92090(10) 3.17(5)
N1 .7005(5) .3778(4) .4499(4) 3.10(10)
N2 .1867(5) .3562(4) .9507(4) 3.9(2)
C1 .4266(5) .4395(5) .7170(4) 2.7(2)
C2 .4946(5) .3869(5) .7205(4) 2.6(2)
C3 .5779(6) .5566(5) .7907(4) 3.0(2)
C4 .0648(5) .5548(5) .7841(4) 2.6(2)
C5 .0005(5) .6058(4) .7747(4) 2.40(10)
C6 -.0817(6) .4356(5) .7065(5) 3.2(2)
C11 .6267(6) .3612(6) .3870(5) 4.5(2)
C12 .5196(7) .2978(7) .4100(7) 6.0(3)
C21 .7195(6) .2883(5) .4608(5) 4.0(2)
C22 .7632(9) .2260(7) .3788(7) 6.5(3)
C31 .6571(7) .4246(6) .5372(5) 4.1(2)
C32 .6410(9) .5221(7) .5438(7) 6.8(3)
C41 .8008(6) .4359(6) .4106(5) 4.2(2)
C42 .8858(7) .4675(8) .4683(6) 6.7(3)
C51 .2895(7) .3990(6) .9020(5) 5.1(2)
C52 .3833(8) .4140(9) .9468(6) 7.2(3)
C61 .1876(8) .2615(6) .9616(6) 5.7(3)
C62 .2030(10) .1918(7) .8769(7) 8.0(3)
C71 .1039(7) .3545(6) .8990(5) 4.7(2)
C72 -.0089(8) .3119(8) .9363(7) 6.4(3)
C81 .1643(7) .4111(6) 1.0406(5) 4.6(2)
C82 .1606(9) .5121(7) 1.0466(7) 6.5(3)
C111 .2515(5) .0402(5) .5102(5) 2.9(2)
C112 .1976(6) -.0186(5) .4486(5) 3.7(2)
C113 .2282(6) -.0995(5) .4034(5) 3.9(2)
C114 .3162(7) -0.1205(5) .4208(6) 4.4(2)
C115 .3718(6) -.0634(6) .4807(6) 4.4(2)
C116 .3380(6) .0193(5) .5288(5) 3.9(2)
C121 .0935(6) .1109(5) .6456(4) 3.3(2)
C122 .0391(7) .1775(6) .6935(6) 4.7(2)
C123 -.0526(7) .1527(7) .7474(6) 5.6(3)
C124 -.0874(8) .0612(9) .7566(6) 6.7(3)
C125 -.0314(9) -.0034(7) .7105(7) 6.4(3)
C126 .0585(7) .0194(6) .6531(6) 4.7(2)
C131 .1682(6) .1861(5) .4941(5) 3.2(2)
C132 .0651(7) .1983(7) .5036(6) 5.9(2)
C133 .0413(8) .2352(8) .4405(7) 7.9(3)
C134 .1168(9) .2553(7) .3722(6) 7.1(3)
C135 .2171(9) .2420(6) .3647(6) 6.3(3)
C136 .2412(7) .2084(6) .4262(6) 5.0(2)
C211 .3909(7) .8921(6) .8438(5) 4.2(2)
C212 .3711(9) .9410(7) .7898(6) 6.3(3)
C213 .4550(10) .9710(8) .7269(7) 8.0(4)
C214 .5520(10) .9505(9) .7181(8) 8.1(4)
C215 .5699(9) .9023(9) .7719(8) 7.8(4)
C216 .4897(7) .8710(7) .8340(6) 5.7(3)
C221 .3358(6) .8159(5) .9935(5) 3.4(2)
C222 .3678(7) .7306(6) .9628(6) 5.4(2)
C223 .4097(9) .6981(7) 1.0176(7) 7.1(3)
C224 .4172(9) .7466(7) 1.0995(7) 6.9(3)
C225 .3850(10) .8292(8) 1.1280(7) 7.8(3)
C226 .3449(8) .8638(7) 1.0730(6) 6.0(3)
C231 .2424(6) .9588(5) .9823(5) 3.6(2)
C232 .3182(7) 1.0382(6) 1.0033(6) 4.9(2)
C233 .2884(8) 1.1168(6) 1.0552(6) 5.4(2)
C234 .1811(8) 1.1159(6) 1.0897(6) 5.6(2)
C235 .1068(8) 1.0392(6) 1.0675(6) 5.3(2)
C236 .1361(7) .9593(6) 1.0149(5) 4.4(2)
H11a .6595 .3338 .3330 5.4
H11b .6144 .4185 .3848 5.4
H12a .4773 .2901 .3686 7.3
H12b .5305 .2398 .4118 7.3
H12c .4853 .3246 .4636 7.3
H21a .6547 .2549 .4845 4.8
H21b .7680 .3029 .4986 4.8
H22a .7725 .1721 .3913 7.8
H22b .7153 .2097 .3402 7.8
H22c .8285 .2577 .3543 7.8
H31a .7042 .4285 .5738 5.0
H31b .5913 .3881 .5550 5.0
H32a .6135 .5468 .6004 8.2
H32b .7062 .5598 .5269 8.2
H32c .5932 .5194 .5080 8.2
H41a .7842 .4884 .4011 5.1
H41b .8279 .4006 .3583 5.1
H42a .9464 .5032 .4416 8.1
H42b .8595 .5032 .5206 8.1
H42c .9033 .4153 .4778 8.1
H51a .2833 .4565 .8949 6.2
H51b .3021 .3597 .8482 6.2
H52a .4451 .4407 .9137 8.6
H52b .3719 .4536 1.0004 8.6
H52c .3907 .3568 .9538 8.6
H61a .1227 .2392 .9940 6.8
H61b .2431 .2666 .9907 6.8
H62a .2029 .1341 .8875 9.6
H62b .1475 .1855 .8472 9.6
H62c .2679 .2129 .8439 9.6
H71a .1211 .3198 .8436 5.6
H71b .1056 .4156 .8963 5.6
H72a -0.0560 .3129 .9014 7.7
H72b -0.0121 .2504 .9388 7.7
H72c -0.0277 .3462 .9914 7.7
H81a .2176 .4104 1.0697 5.6
H81b .0985 .3821 1.0671 5.6
H82a .1463 .5417 1.1042 7.8
H82b .2261 .5424 1.0209 7.8
H82c .1070 .5140 1.0182 7.8
H112 .1384 -0.0033 .4369 3.5
H113 .1902 -0.1396 .3616 3.5
H114 .3378 -0.1756 .3903 3.5
H115 .4323 -0.0781 .4905 3.5
H116 .3739 .0585 .5721 3.5
H122 .0645 .2397 .6893 4.0
H123 -0.0922 .1974 .7782 4.0
H124 -0.1494 .0444 .7946 4.0
H125 -0.0542 -0.0647 .7177 4.0
H126 .0954 -0.0262 .6196 4.0
H132 .0133 .1828 .5497 3.8
H133 -0.0269 .2459 .4456 3.8
H134 .0933 .2783 .3303 3.8
H135 .2688 .2557 .3179 3.8
H136 .3106 .2004 .4213 3.8
H212 .3036 .9536 .7951 5.0
H213 .4438 1.0053 .6908 5.0
H214 .6067 .9693 .6751 5.0
H215 .6377 .8903 .7664 5.0
H216 .5019 .8360 .8689 5.0
H222 .3612 .6965 .9072 4.1
H223 .4332 .6419 .9980 4.1
H224 .4443 .7230 1.1358 4.1
H225 .3896 .8626 1.1840 4.1
H226 .3241 .9212 1.0921 4.1
H232 .3901 1.0381 .9819 4.3
H233 .3396 1.1710 1.0676 4.3
H234 .1609 1.1683 1.1280 4.3
H235 .0347 1.0400 1.0878 4.3
H236 .0842 .9057 1.0014 4.3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S1 Cu1 S2 98.41(6) yes
S1 Cu1 P1 121.08(7) yes
S2 Cu1 P1 140.51(7) yes
Cu1 S1 C1 95.5(2) yes
Cu1 S2 C2 95.7(3) yes
Cu1 P1 C111 118.5(3) yes
Cu1 P1 C121 112.6(2) yes
Cu1 P1 C131 112.3(3) yes
C1 S3 C3 99.6(3) yes
C2 S4 C3 99.0(3) yes
S1 C1 S3 119.5(4) yes
S1 C1 C2 125.5(5) yes
S3 C1 C2 114.9(4) yes
S2 C2 S4 120.0(4) yes
S2 C2 C1 124.9(5) yes
S4 C2 C1 115.1(4) yes
S3 C3 S4 111.5(3) yes
S3 C3 S5 124.3(4) yes
S4 C3 S5 124.3(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 S1 2.238(2) yes
Cu1 S2 2.231(2) yes
Cu1 P1 2.181(2) yes
S1 C1 1.735(6) yes
S2 C2 1.740(7) yes
S3 C1 1.744(6) yes
S3 C3 1.721(6) yes
S4 C2 1.750(6) yes
S4 C3 1.736(7) yes
S5 C3 1.648(6) yes
Cu2 S6 2.248(2) no
Cu2 S7 2.231(2) no
Cu2 P2 2.181(2) no
S6 C4 1.736(6) no
S7 C5 1.749(6) no
S8 C4 1.754(6) no
S8 C6 1.725(6) no
S9 C5 1.754(6) no
S9 C6 1.729(7) no
S10 C6 1.648(6) no
P1 C111 1.836(7) no
P1 C121 1.841(7) no
P1 C131 1.828(6) no
P2 C211 1.839(8) no
