Crystallography of Chevrel Phases, MMo6T8 (M = Cd, Na, Mn, and Zn, T = S, Se) and Their Cation Mobility
Elena Levi; Gregory Gershinsky; Doron Aurbach; Olivier Isnard; Inorganic Chemistry 48 (2009) 8751–8758; doi:10.1021/ic900805g

data_4303153
_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
;
Crystallography of Chevrel Phases, MMo6T8 (M = Cd, Na, Mn, and Zn, T = S,
Se) and Their Cation Mobility
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8751
_journal_page_last               8758
_journal_paper_doi               10.1021/ic900805g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Mo18 Se24 Zn3'
_chemical_formula_sum            'Mo18 Se24 Zn3'
_chemical_formula_weight         3818.52
_chemical_name_common            'Chevrel phase'
_chemical_name_systematic
;
zinc molybdenum selenide
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            1
_cell_length_a                   9.910(2)
_cell_length_b                   9.910(2)
_cell_length_c                   10.732(2)
_cell_measurement_temperature    300
_cell_volume                     912.8(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Bruker AXS D8 ADVANCE'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.91060
_diffrn_source                   'nuclear reactor'
_exptl_crystal_density_diffrn    6.947
_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        157.95000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        3160
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        141.0
_pd_proc_2theta_range_min        13.0
_pd_proc_ls_background_function  'square polynomial for each range'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'T-C-H pseudo-Voigt'
_pd_proc_ls_prof_R_factor        3.4090
_pd_proc_ls_prof_wR_expected     4.5311
_pd_proc_ls_prof_wR_factor       4.5377
_pd_spec_mounting                ' powder '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   2.9500
_refine_ls_number_parameters     51
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            2.3271
_refine_ls_shift/su_max          0.01
_cod_data_source_file            ic900805g_si_001_7.cif
_cod_data_source_block           ZnMo6Se8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_space_group_crystal_system' value 'Trigonal' changed to 'trigonal'
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_original_cell_volume        912.7(3)
_cod_database_code               4303153