#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001381.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_2001381
loop_
_publ_author_name
'Yang, Y.'
'Liu, Q.'
_publ_section_title
;
 Structure of a V₂Cu₂S₄ cubane-like cluster
 (Et₄N)₂[V₂Cu₂S₄(S₂CNMe₂)₂(SPh)₂]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1623
_journal_page_last               1625
_journal_paper_doi               10.1107/S0108270193002173
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C8 H20 N1),C18 H22 Cu2 N2 S10 V2'
_chemical_formula_sum            'C34 H62 Cu2 N4 S10 V2'
_chemical_formula_weight         1076.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'Cromer & Waber(1974)'
_cell_angle_alpha                90
_cell_angle_beta                 105.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.088(9)
_cell_length_b                   13.895(4)
_cell_length_c                   17.751(12)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0
_cell_volume                     4784(4)
_diffrn_measurement_device       MSC/Rigaku
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4542
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        insignificant
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.70
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_description       cubic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1411
_refine_ls_R_factor_obs          0.067
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = [σ²(Fₒ)²+0.02(Fₒ)²-1.0]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.074
_reflns_number_observed          1411
_reflns_number_total             1829
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1048.cif
_cod_data_source_block           ab1048_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)^2^+0.02(F~o~)^2^-1.0]^-1^' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = [\s^2^(F~o~)^2^+0.02(F~o~)^2^-1.0]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4784.3
_cod_database_code               2001381
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .41390(10) .3310(2) .73280(10)
V .50740(10) .2076(2) .8307(2)
S(1) .4115(2) .1686(3) .7341(3)
S(2) .5061(2) .3606(3) .8463(3)
S(11) .3116(2) .4040(3) .7028(3)
S(21) .4475(2) .1439(3) .9234(3)
S(22) .5925(2) .1539(4) .9473(3)
N(20) .5359(7) .1180(10) 1.0623(8)
N(30) .3187(7) .4810(10) .4475(8)
C(11) .3223(8) .5290(10) .7011(8)
C(12) .3880(9) .5770(10) .7150(10)
C(13) .3910(10) .6740(10) .7150(10)
C(14) .3320(10) .7280(10) .7030(10)
C(15) .2690(10) .6890(10) .6890(10)
C(16) .2640(10) .5890(10) .6880(10)
C(20) .5249(8) .1350(10) .9894(9)
C(21) .4780(10) .1080(10) 1.1000(10)
C(22) .6040(10) .1080(10) 1.1170(10)
C(31) .2610(10) .531(6) .395(2)
C(31*) .266(3) .511(5) .505(4)
C(32) .2070(10) .562(2) .4500(10)
C(33) .3610(10) .537(2) .5210(10)
C(33*) .319(4) .579(5) .415(4)
C(34) .3740(10) .6430(10) .4950(10)
C(35) .3020(10) .381(2) .4790(10)
C(35*) .270(3) .420(4) .376(3)
C(36) .2642(9) .3150(10) .4070(10)
C(37) .3720(10) .459(2) .3930(10)
C(37*) .380(3) .437(4) .495(3)
C(38) .4344(9) .404(2) .4360(10)
H(11) .4292 .5397 .7244
H(12) .4343 .7047 .7230
H(13) .3360 .7958 .7043
H(14) .2298 .7283 .6806
H(15) .2197 .5595 .6780
H(211) .4960 .0954 1.1540
H(212) .4520 .1660 1.0933
H(213) .4492 .0563 1.0764
H(221) .5992 .0951 1.1673
H(222) .6276 .0557 1.1001
H(223) .6295 .1653 1.1169
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
S(1) Cu S(2) 100.2(2) yes
S(1) Cu S(2)' 101.2(2) yes
S(1) Cu S(11) 115.9(2) yes
S(2) Cu S(2)' 88.5(2) yes
S(2) Cu S(11) 125.9(2) yes
S(2)' Cu S(11) 119.5(2) yes
S(1) V S(1)' 97.9(2) yes
S(1) V S(2) 107.2(2) yes
S(1) V S(21) 87.3(2) yes
S(1) V S(22) 146.5(2) yes
S(1)' V S(2) 109.5(2) yes
S(1)' V S(21) 142.4(2) yes
S(1)' V S(22) 85.5(2) yes
S(2) V S(21) 104.3(2) yes
S(2) V S(22) 103.0(2) yes
S(21) V S(22) 71.1(2) yes
Cu S(1) V 75.8(2) yes
Cu S(1) V' 74.8(2) yes
V S(1) V' 75.5(2) yes
Cu S(2) Cu' 88.1(2) yes
Cu S(2) V 75.7(2) yes
Cu' S(2) V 74.0(2) yes
Cu S(11) C(11) 110.3(7) yes
V S(21) C(20) 88.1(6) yes
V S(22) C(20) 87.5(6) yes
C(20) N(20) C(21) 121(2) yes
C(20) N(20) C(22) 125(2) yes
C(21) N(20) C(22) 114(2) yes
S(21) C(20) S(22) 112.0(10) yes
S(21) C(20) N(20) 127.0(10) yes
S(22) C(20) N(20) 121.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Cu' 3.351(5) yes
Cu V 2.791(3) yes
Cu V' 2.762(3) yes
V V' 2.803(5) yes
Cu S(1) 2.257(5) yes
Cu S(2) 2.390(5) yes
Cu S(2)' 2.427(5) yes
Cu S(11) 2.229(5) yes
V S(1) 2.285(5) yes
V S(1)' 2.290(6) yes
V S(2) 2.145(5) yes
V S(21) 2.443(5) yes
V S(22) 2.434(5) yes
S(11) C(11) 1.76(2) yes
S(21) C(20) 1.69(2) yes
S(22) C(20) 1.73(2) yes
N(20) C(20) 1.28(2) yes
N(20) C(21) 1.49(3) yes
N(20) C(22) 1.47(3) yes
N(30) C(31) 1.47(3) yes
N(30) C(31*) 1.72(6) yes
N(30) C(33) 1.57(3) yes
N(30) C(33*) 1.48(8) yes
N(30) C(35) 1.56(3) yes
N(30) C(35*) 1.62(5) yes
N(30) C(37) 1.64(3) yes
N(30) C(37*) 1.43(6) yes
C(11) C(12) 1.44(2) yes
C(11) C(16) 1.41(3) yes
C(12) C(13) 1.35(2) yes
C(13) C(14) 1.37(3) yes
C(14) C(15) 1.34(3) yes
C(15) C(16) 1.40(3) yes
C(31) C(32) 1.69(3) yes
C(31*) C(32) 1.51(6) yes
C(33) C(34) 1.59(3) yes
C(33*) C(34) 1.79(8) yes
C(35) C(36) 1.60(3) yes
C(35*) C(36) 1.58(5) yes
C(37) C(38) 1.50(3) yes
C(37*) C(38) 1.77(6) yes
