#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001040.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_2001040
loop_
_publ_author_name
'Kumar Das, P.'
'Mukhopadhyay, A.'
'Ray, S.'
'Bhattacharya (née Mazumdar), S.'
'Datta, S.'
'De, A.'
_publ_section_title
;
 Disorder in the structure of
 (η⁶-benzo[b]thiophene)tricarbonylchromium(0)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              266
_journal_page_last               268
_journal_paper_doi               10.1107/S0108270191009253
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C11 H6 Cr O3 S'
_chemical_formula_weight         270.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.15(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.619(3)
_cell_length_b                   11.708(4)
_cell_length_c                   13.995(5)
_cell_volume                     1067.6(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    1.2181
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             544
_cod_data_source_file            he0015.cif
_cod_data_source_block           he0015a
_cod_original_cell_volume        1067.58
_cod_original_formula_sum        'C11 H6 Cr1 O3 S1'
_cod_database_code               2001040
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cr 1.11170(10) .19930(10) .12060(10) .0370(10)
C(1S) .7966(3) .4565(2) .0947(2) .0730(10)
C(2S) .7577(3) .3404(3) -.0670(2) .0970(10)
O(1) 1.4178(4) .0172(3) .1887(3) .0740(10)
O(2) 1.4137(4) .3632(3) .2286(3) .0740(10)
O(3) 1.3031(5) .2247(4) -.0555(2) .088(2)
C(1) .7573(7) .4503(5) -.0123(5) .093(3)
C(3) .8059(5) .2532(4) .0272(3) .0480(10)
C(4) .8243(6) .1322(4) .0309(3) .062(2)
C(5) .8558(6) .0784(4) .1206(4) .065(2)
C(6) .8825(6) .1407(4) .2074(3) .0590(10)
C(7) .8759(5) .2587(4) .2056(3) .0490(10)
C(8) .8309(5) .3163(3) .1152(3) .0440(10)
C(9) 1.2982(6) .0871(3) .1640(3) .0490(10)
C(10) 1.2961(6) .3020(3) .1865(3) .0470(10)
C(11) 1.2313(6) .2149(3) .0124(3) .0530(10)
H(1) .7315 .5200 -.0486 .080
H(4) .8152 .0886 -.0278 .080
H(5) .8597 -.0036 .1232 .080
H(6) .9054 .1012 .2685 .080
H(7) .9014 .3016 .2650 .080
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cr C(3) 2.296(3)
Cr C(5) 2.208(4)
Cr C(7) 2.234(4)
Cr C(9) 1.831(4)
Cr C(11) 1.838(4)
C(1S) C(8) 1.675(4)
C(2S) C(3) 1.654(5)
O(2) C(10) 1.143(5)
C(3) C(4) 1.422(6)
C(4) C(5) 1.386(7)
C(6) C(7) 1.382(6)
Cr C(4) 2.229(4)
Cr C(6) 2.213(4)
Cr C(8) 2.300(4)
Cr C(10) 1.841(4)
C(1S) C(1) 1.476(7)
C(2S) C(1) 1.497(7)
O(1) C(9) 1.149(5)
O(3) C(11) 1.140(6)
C(3) C(8) 1.420(5)
C(5) C(6) 1.403(7)
C(7) C(8) 1.418(5)
