The first nonaselenium ring.
Demchenko, Pavlo Yu; Gladyshevskii, Roman E.; Volkov, Sergei V.; Yanko, Oleg G.; Kharkova, Lyudmila B.; Fokina, Zoya A.; Fokin, Andrey A.; Chemical communications (Cambridge, England) 46 (2010) 4520–4522; doi:10.1039/c0cc00192a

data_7112867
_publ_section_title
;
 The first nonaselenium ring.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4520
_journal_page_last               4522
_journal_paper_doi               10.1039/c0cc00192a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_iupac          'Rh2 Se9 Cl6'
_chemical_formula_moiety         'Cl6 Rh2 Se9'
_chemical_formula_structural     '(Rh Cl3)2 Se9'
_chemical_formula_sum            'Cl6 Rh2 Se9'
_chemical_formula_weight         1129.16
_chemical_name_common            'rhodium selenium chloride'
_chemical_name_structure_type    'own structure type'
_chemical_name_systematic        'dirhodium nonaselenium hexachloride'
_chemical_properties_physical    hygroscopic
_chemical_temperature_decomposition 573
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.20346(9)
_cell_length_b                   12.20346(9)
_cell_length_c                   23.7125(3)
_cell_measurement_temperature    297(1)
_cell_volume                     3531.37(6)
_computing_cell_refinement       'N-TREOR09 (Altomare et al., 2009) [2]'
_computing_data_collection       'STOE WinXPOW (Stoe & Cie GmbH, 2007) [1]'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001) [7]'
_computing_publication_material
'enCIFer (CCDC, 2008); publCIF (Westrip, IUCR, 2009)'
_computing_structure_refinement  'FullProf.2k (Rodriguez-Carvajal, 2001) [4]'
_computing_structure_solution    'EXPO2009 (Altomare et al., 2004) [3]'
_diffrn_ambient_environment      vacuum
_diffrn_ambient_temperature      297(1)
_diffrn_detector                 'linear PSD'
_diffrn_detector_type            'STOE linear PSD'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_measurement_method       'data from 2\q scans'
_diffrn_radiation_monochromator  'Ge (111) curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540598
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_details           'Generator Seifert ID3003'
_diffrn_source_power             1.6
_diffrn_source_size              '12 mm x 0.4mm long fine-focus'
_diffrn_source_take-off_angle    6
_diffrn_source_target            Cu
_diffrn_source_type              'STOE PW2773/00'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    44.52
_exptl_crystal_density_diffrn    4.248
_exptl_crystal_F_000             3984
_pd_block_diffractogram_id       Rh2Se9Cl6_prof
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  orange_red
_pd_char_particle_morphology     'loose powder, size < 0.04 mm'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        93.49500
_pd_meas_2theta_range_min        3.00000
_pd_meas_number_of_points        6034
_pd_meas_scan_method             step
_pd_prep_pressure                101.3
_pd_prep_temperature             373
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        93.4950
_pd_proc_2theta_range_min        3.0000
_pd_proc_info_data_reduction     'no reduction'
_pd_proc_info_excluded_regions   0
_pd_proc_ls_background_function
;Linear interpolation between a set background points with refinable heights.
The background points were determined automatically; the values were refined
to improve the agreement at opening cycles, then were fixed.
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
'No significance preferred orientation effect was observed'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.053225
_pd_proc_ls_prof_wR_expected     0.059939
_pd_proc_ls_prof_wR_factor       0.069835
_pd_proc_wavelength              1.540598
_pd_spec_mounting                'glass capillary'
_pd_spec_mount_mode              transmission
_pd_spec_orientation             vertical
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.25
_refine_ls_goodness_of_fit_all   1.1651
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    1
_refine_ls_number_parameters     83
_refine_ls_number_reflns         833
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.028175
_refine_ls_shift/su_max          0.0
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details
'Standard least-square refinement with w=1.0/\s^2^(Y~iobs~)'
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c0cc00192a.txt
_cod_data_source_block           Rh2Se9Cl6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_diffrn_radiation_probe' value 'X-ray' changed to
'x-ray' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3531.38(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7112867