#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/89/1518915.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_1518915
loop_
_publ_author_name
'David W. Brogden'
'Jonathan H. Christian'
'Naresh S. Dalal'
'John F. Berry'
_publ_section_title
;
 Completing the series of Group VI heterotrimetallic M2Cr(dpa)4Cl2 (M2 =
 Cr2, Mo2, MoW and W2) compounds and investigating their metal-metal
 interactions using density functional theory
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              241
_journal_page_last               247
_journal_volume                  424
_journal_year                    2015
_chemical_formula_sum            'C42 H36 Cl4 Cr Mo2 N12'
_chemical_formula_weight         1094.5
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.965(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.9002(6)
_cell_length_b                   16.1307(5)
_cell_length_c                   15.9245(5)
_cell_volume                     4470.2(3)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.732
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_gt          0.0574
_cod_data_source_file            ICA-2015-241-247-1.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
Atomic coordinates exclusively available from CCDC
;
_cod_original_cell_volume        20
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1518915
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-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_U_iso_or_equiv
_atom_site_calc_flag
? ? ? ? ? ? ?
