Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8 (T = S, Se). 3. The Crystal Structure of Triclinic Mg2Mo6Se8
Elena Levi; Ariel Mitelman; Olivier Isnard; Michela Brunelli; Doron Aurbach; Inorganic Chemistry 47 (2008) 1975–1983; doi:10.1021/ic702311f

data_4304744
_publ_contact_author_address
;
      Chemical Department
      Bar-Ilan University
      52900 Ramat-Gan
      Israel
;
_publ_contact_author_email       elenal@mail.biu.ac.il
_publ_contact_author_fax         '972 9738 4053'
_publ_contact_author_name        'Prof. Elena Levi'
_publ_contact_author_phone       '972 3531 8954'
_publ_section_title
;
Phase Diagram of Mg Insertion into Chevrel Phases, MgxMo6T8 (T = S, Se). 3.
The Crystal Structure of Triclinic Mg2Mo6Se8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1975
_journal_page_last               1983
_journal_paper_doi               10.1021/ic702311f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Mg Mo3 Se4'
_chemical_formula_sum            'Mg Mo3 Se4'
_chemical_formula_weight         627.78
_chemical_name_common            'Chevrel phase'
_chemical_name_systematic
;
zinc dihydroxide divanadate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.030(3)
_cell_angle_beta                 96.230(3)
_cell_angle_gamma                94.375(4)
_cell_formula_units_Z            2
_cell_length_a                   6.8781(3)
_cell_length_b                   6.8881(3)
_cell_length_c                   6.9299(3)
_cell_measurement_temperature    573
_cell_volume                     324.81(2)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      573
_diffrn_measurement_device_type  D1A(ILL)
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    6.418
_exptl_crystal_density_method    'not measured'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05002
_pd_meas_2theta_range_max        151.95000
_pd_meas_2theta_range_min        3.30000
_pd_meas_number_of_points        2974
_pd_proc_2theta_range_inc        0.050000
_pd_proc_2theta_range_max        153.7770
_pd_proc_2theta_range_min        5.1270
_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        3.2920
_pd_proc_ls_prof_wR_expected     30.4212
_pd_proc_ls_prof_wR_factor       4.2537
_pd_spec_mounting                ' powder '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   0.1659
_refine_ls_number_parameters     49
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.7249
_refine_ls_shift/su_max          0.01
_cod_data_source_file            ic702311f-file001.cif
_cod_data_source_block           Mg2Mo6Se8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304744