#------------------------------------------------------------------------------
#$Date: 2025-08-20 14:05:43 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301829 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061976.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_4061976
loop_
_publ_author_name
'Christian Gemel'
'Mirza Cokoja'
_publ_section_title
;
M(GaCp*)4 (M=Pd, Pt) as Building Blocks for Dimeric Homoleptic
 Cluster Compounds of the Type M2(GaCp*)5.
;
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C40 H60 Ga4 Pt'
_chemical_formula_weight         1014.85
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1466(12)
_cell_length_b                   12.1466(12)
_cell_length_c                   15.095(3)
_cell_measurement_temperature    213(2)
_cell_volume                     2227.2(6)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.513
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TETRAGONAL' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4061976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.0000 0.0000 0.02246(12) Uani 1 4 d S . .
Ga1 Ga 0.11612(6) -0.10570(6) -0.08903(5) 0.0395(2) Uani 1 1 d . . .
C1 C 0.1895(6) -0.2148(6) -0.1999(5) 0.0432(18) Uani 1 1 d . . .
C4 C 0.3057(5) -0.1424(6) -0.0944(4) 0.0380(16) Uani 1 1 d . . .
C5 C 0.2483(6) -0.2394(6) -0.1192(5) 0.0430(17) Uani 1 1 d . . .
C9 C 0.3767(7) -0.1289(9) -0.0134(7) 0.081(3) Uani 1 1 d . . .
H9A H 0.4523 -0.1475 -0.0279 0.121 Uiso 1 1 calc R . .
H9B H 0.3504 -0.1774 0.0331 0.121 Uiso 1 1 calc R . .
H9C H 0.3732 -0.0532 0.0068 0.121 Uiso 1 1 calc R . .
C3 C 0.2834(6) -0.0599(6) -0.1574(5) 0.0403(17) Uani 1 1 d . . .
C2 C 0.2116(6) -0.1041(6) -0.2228(4) 0.0417(18) Uani 1 1 d . . .
C10 C 0.2525(9) -0.3474(6) -0.0743(7) 0.077(3) Uani 1 1 d . . .
H10A H 0.3140 -0.3897 -0.0971 0.115 Uiso 1 1 calc R . .
H10B H 0.1845 -0.3870 -0.0852 0.115 Uiso 1 1 calc R . .
H10C H 0.2617 -0.3364 -0.0111 0.115 Uiso 1 1 calc R . .
C8 C 0.3261(8) 0.0568(7) -0.1565(8) 0.086(3) Uani 1 1 d . . .
H8A H 0.3957 0.0601 -0.1878 0.128 Uiso 1 1 calc R . .
H8B H 0.3366 0.0806 -0.0957 0.128 Uiso 1 1 calc R . .
H8C H 0.2733 0.1048 -0.1854 0.128 Uiso 1 1 calc R . .
C7 C 0.1705(8) -0.0439(9) -0.3027(6) 0.081(3) Uani 1 1 d . . .
H7A H 0.2220 -0.0535 -0.3511 0.121 Uiso 1 1 calc R . .
H7B H 0.1636 0.0338 -0.2890 0.121 Uiso 1 1 calc R . .
H7C H 0.0991 -0.0729 -0.3197 0.121 Uiso 1 1 calc R . .
C6 C 0.1223(10) -0.2970(9) -0.2510(7) 0.092(4) Uani 1 1 d . . .
H6A H 0.1688 -0.3336 -0.2941 0.139 Uiso 1 1 calc R . .
H6B H 0.0628 -0.2594 -0.2812 0.139 Uiso 1 1 calc R . .
H6C H 0.0920 -0.3512 -0.2105 0.139 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 Ga1 2.3333(7) 4 ?
Pt1 Ga1 2.3333(7) 2 ?
Pt1 Ga1 2.3333(7) . ?
Pt1 Ga1 2.3333(7) 3 ?
Ga1 C1 2.313(7) . ?
Ga1 C2 2.328(6) . ?
Ga1 C5 2.329(7) . ?
Ga1 C4 2.347(6) . ?
Ga1 C3 2.346(6) . ?
C1 C2 1.414(10) . ?
C1 C5 1.443(10) . ?
C1 C6 1.503(12) . ?
C4 C3 1.408(10) . ?
C4 C5 1.419(10) . ?
C4 C9 1.506(12) . ?
C5 C10 1.477(10) . ?
C3 C2 1.422(10) . ?
C3 C8 1.510(10) . ?
C2 C7 1.497(10) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139096594
