Re~6~Se~7~Br~4~
Pinheiro, Carlos Basílio; Speziali, Nivaldo Lúcio; Berger, Helmut; Acta Crystallographica Section C 53 (1997) 1178–1180; doi:10.1107/S0108270197004666

data_2006460
_publ_section_title
;
 Re~6~Se~7~Br~4~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1178
_journal_page_last               1180
_journal_paper_doi               10.1107/S0108270197004666
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'Re6 (Se7 Br) Br3'
_chemical_formula_sum            'Br4 Re6 Se7'
_chemical_formula_weight         1989.556
_chemical_melting_point          1223
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.827(4)
_cell_length_b                   9.827(4)
_cell_length_c                   31.658(6)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.97
_cell_measurement_theta_min      8.00
_cell_volume                     2647.6(16)
_computing_cell_refinement       'SHELXTL/PC (Sheldrick, 1990)'
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction
'XRAY72 (Stewart, Kruger, Ammon, Dickinson & Hall, 1972)'
_computing_molecular_graphics    'ORTEPIII (Bunnett & Johnson, 1996)'
_computing_structure_refinement  'CRYLSQ in XRAY72'
_computing_structure_solution    'FOURR in XRAY72'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56083
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            5152
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    36.65(4)
_exptl_absorpt_correction_T_max  0.029
_exptl_absorpt_correction_T_min  0.015
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    7.49
_exptl_crystal_density_method    'not measuread'
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             4968
_exptl_crystal_size_rad          0.06
_refine_diff_density_max         1.26
_refine_diff_density_min         -2.06
_refine_ls_extinction_coef       0.188(8)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   3.304
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_reflns         689
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          .026
_refine_ls_shift/esd_max         0.005
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .037
_reflns_number_observed          681
_reflns_number_total             883
_reflns_observed_criterion       refl_observed_if_F_>=3_sigma(F)
_cod_data_source_file            br1146.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'Room Temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_diffrn_ambient_temperature' value '295 (K)'
was changed to '295' - the value should be numeric and without a unit
designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

'_chemical_melting_point' value ' Approximately 1223 K' was changed to
'1223' - the value should be numeric and without a unit designator.

Adriana Da\<skevi\<c, 2011-06-17

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

Added _atom_site_type_symbol and _atom_site_occupancy to
the atoms loop to complete the structure as from the reference 

Luca Lutterotti 3/5/2013

Fixing symmetry operators, after comparison with the CCP4 symop.lib
file, spacegroup predictions by our implementation of the Ralf's
spacegroup reconstruction algorithm (symop_build_spacegroup,
SGBuilder.pm) and the CCTBX (http://cci.lbl.gov/cctbx/cctbx_web.cgi).
The following changes were made:

    -1/2+x,2/3+y,2/3+z
    +1/3+x,2/3+y,2/3+z
    
    -1/3-x,2/3-x+y,2/3-z
    +1/3-x,2/3-x+y,1/6-z
    
    -2/3-x+y,-1/3+x,1/3+z
    +2/3+y-x,1/3-x,1/3+z
    
    -2/3+x+2/3,1/3+x-y,5/6+z
    +2/3+x,1/3+x-y,5/6+z

After this change, the calculated brutto formula coinsides with the
declared one.

Saulius Gra\<zulis
2014-05-07
;
_cod_original_cell_volume        2648(3)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'Re6 Se7 Br4'
_cod_database_code               2006460