#------------------------------------------------------------------------------
#$Date: 2016-02-13 20:28:24 +0100 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/03/18/4031802.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4031802
loop_
_publ_author_name
'Huttner, G.'
'Schelle, S.'
_publ_section_title
;
 Kristall- und Molekuelstruktur von zwei Metallcarbonylderivaten des P H3:
 (C O)3 Cr (P H3)3 und (C O)5 Cr (P H3)
;
_journal_name_full               'Journal of Organometallic Chemistry'
_journal_page_first              383
_journal_page_last               390
_journal_volume                  47
_journal_year                    1973
_chemical_formula_sum            'C3 H9 Cr O3 P3'
_chemical_name_systematic        '(C O)3 Cr (P H3)3'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.8
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9
_cell_length_b                   11.29
_cell_length_c                   6.41
_cell_volume                     498.248
_citation_journal_id_ASTM        JORCAI
_cod_data_source_file            Huttner_JORCAI_1973_1115.cif
_cod_data_source_block           C3H9Cr1O3P3
_cod_original_cell_volume        498.2476
_cod_original_formula_sum        'C3 H9 Cr1 O3 P3'
_cod_database_code               4031802
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O1 O-2 -0.1155 0.25 -0.216 1 0.0
P2 P-3 0.1323 0.1017 0.2729 1 0.0
H3 H+1 -0.03 0.04 0.2 1 0.0
H1 H+1 0.7 0.25 0.24 1 0.0
Cr1 Cr 0.2532 0.25 0.061 1 0.0
C2 C+2 0.3538 0.1355 -0.105 1 0.0
P1 P-3 0.5441 0.25 0.2738 1 0.0
H2 H+1 0.61 0.151 0.38 1 0.0
H5 H+1 0.03 0.154 0.45 1 0.0
C1 C+2 0.0273 0.25 -0.1079 1 0.0
H4 H+1 0.25 0.036 0.39 1 0.0
O2 O-2 0.415 0.0679 -0.219 1 0.0
