#------------------------------------------------------------------------------
#$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/02/2000230.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_2000230
loop_
_publ_author_name
'Skrzypczak-Jankun, E.'
'Pinkerton, A. A.'
_publ_section_title
;
 Tris(dimethyldithiophosphinato)chromium(III) -- orthorhombic form
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2211
_journal_page_last               2212
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C6 H18 Cr P3 S6'
_chemical_formula_weight         427.51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1070(10)
_cell_length_b                   9.632(2)
_cell_length_c                   21.530(2)
_cell_volume                     1888.6(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.46
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_F_000             876
_[local]_cod_data_source_file    cr0330.cif
_[local]_cod_data_source_block   cr0330a
_[local]_cod_chemical_formula_sum_orig 'C6 H18 Cr1 P3 S6'
_cod_original_cell_volume        1888.0(10)
_cod_database_code               2000230
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr .77658(6) .95583(6) .37094(2)
S1 .57010(10) .82481(9) .33179(2)
S2 .84620(10) .76120(10) .43639(4)
S3 .62040(10) 1.05000(10) .45292(4)
S4 .69880(10) 1.12169(9) .29174(5)
S5 .96200(10) .85980(10) .30252(4)
S6 .95190(10) 1.12440(10) .41184(5)
P1 .52880(10) .99201(9) .27839(4)
P2 1.00160(10) .72670(10) .37221(4)
P3 .79090(10) 1.17680(10) .47132(4)
C1 .5162(6) .9486(4) .19676(2)
C2 .3549(5) 1.0667(5) .2994(2)
C3 1.1795(5) .7520(6) .4045(2)
C4 .9979(6) .5513(4) .3449(2)
C5 .7478(5) 1.3569(4) .4633(2)
C6 .8418(5) 1.1548(5) .5510(2)
H1 .606 .908 .185
H2 .498 1.030 .174
H3 .429 .884 .191
H4 .354 1.092 .342
H5 .279 1.001 .292
H6 .339 1.147 .274
H7 1.186 .845 .419
H8 1.252 .737 .374
H9 1.195 .689 .438
H10 .905 .532 .327
H11 1.015 .491 .379
H12 1.072 .538 .314
H13 .720 1.374 .422
H14 .832 1.411 .473
H15 .669 1.381 .490
H16 .865 1.060 .558
H17 .762 1.181 .577
H18 .925 1.211 .560
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr S1 2.4170(10)
Cr S2 2.4290(10)
Cr S3 2.4410(10)
Cr S4 2.4420(10)
Cr S5 2.4240(10)
Cr S6 2.4410(10)
S1 P1 2.014(2)
S2 P2 2.006(2)
S3 P3 2.015(2)
S4 P1 2.010(2)
S5 P2 2.006(2)
S6 P3 2.011(2)
P1 C1 1.793(5)
P1 C2 1.796(5)
P2 C3 1.781(6)
P2 C4 1.790(5)
P3 C5 1.787(5)
P3 C6 1.790(5)
_journal_paper_doi 10.1107/S0108270191005073