Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8(T = S, Se). 2. The Crystal Structure of Triclinic MgMo6Se8
Levi, E.; Lancry, E.; Mitelman, A.; Aurbach, D.; Isnard, O.; Djurado, D.; Chemistry of Materials 18 (2006) 3705–; doi:10.1021/cm060715m

data_4001565
_publ_section_title
;
 Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8(T = S, Se).
 2. The Crystal Structure of Triclinic MgMo6Se8
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_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3705
_journal_paper_doi               10.1021/cm060715m
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'Mg Mo6 Se8'
_chemical_formula_sum            'Mg Mo6 Se8'
_chemical_formula_weight         1231.63
_chemical_name_common            'Chevrel phase'
_chemical_name_systematic
;
zinc dihydroxide divanadate dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.221(4)
_cell_angle_beta                 94.288(4)
_cell_angle_gamma                94.443(5)
_cell_formula_units_Z            1
_cell_length_a                   6.7435(3)
_cell_length_b                   6.7555(4)
_cell_length_c                   6.7608(4)
_cell_measurement_temperature    300
_cell_volume                     306.09(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  D1A(ILL)
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    6.682
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.050016
_pd_meas_2theta_range_max        157.45000
_pd_meas_2theta_range_min        4.30000
_pd_meas_number_of_points        3064
_pd_proc_2theta_range_inc        0.050016
_pd_proc_2theta_range_max        158.6917
_pd_proc_2theta_range_min        5.5417
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.1336
_pd_proc_ls_prof_wR_expected     6.3018
_pd_proc_ls_prof_wR_factor       5.3450
_pd_spec_mounting                ' powder '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.8567
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.6199
_cod_data_source_file            cm060715msi20060325_093122.cif
_cod_data_source_block           MgMo6Se8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4001565