Dimerization of pentanuclear clusters [Fe(3)Q(AsMe)(CO)(9)] (Q = Se, Te) as a conversion pathway to novel cubane-like aggregates.
Pushkarevsky, Nikolay A.; Konchenko, Sergey N.; Zabel, Manfred; Bodensteiner, Michael; Scheer, Manfred; Dalton transactions (Cambridge, England : 2003) 40 (2011) 2067–2074; doi:10.1039/c0dt01587c

data_7015040
_publ_section_title
;
 Dimerization of pentanuclear clusters [Fe(3)Q(AsMe)(CO)(9)] (Q = Se,
 Te) as a conversion pathway to novel cubane-like aggregates.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2067
_journal_page_last               2074
_journal_paper_doi               10.1039/c0dt01587c
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H6 As2 Fe4 O12 Se2'
_chemical_formula_structural     'C14 H6 As2 Fe4 O12 Se2'
_chemical_formula_sum            'C14 H6 As2 Fe4 O12 Se2'
_chemical_formula_weight         897.35
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.589(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5776(2)
_cell_length_b                   29.8122(4)
_cell_length_c                   9.6766(2)
_cell_measurement_reflns_used    8435
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.8609
_cell_measurement_theta_min      2.8342
_cell_volume                     2358.79(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details
;
1 omega -80.00 -1.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -31.4530 77.0000 330.0000 0.0000 0.0000 79

2 omega -138.00 -84.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- -31.4530 0.0000 90.0000 0.0000 0.0000 54

3 omega 85.00 138.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.3905 77.0000 120.0000 0.0000 0.0000 53

4 omega -20.00 33.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.3905 45.0000 180.0000 0.0000 0.0000 53

5 omega 32.00 84.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.3905 -45.0000 120.0000 0.0000 0.0000 52

6 omega 3.00 60.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.3905 -77.0000 120.0000 0.0000 0.0000 57

7 omega -25.00 1.00 1.0000 13.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
- 32.3905 -77.0000 30.0000 0.0000 0.0000 26

;
_diffrn_measurement_device_type  'Oxford Diffraction Gemini Ultra'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18472
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        29.84
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         2.84
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.527
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                5624
_reflns_number_total             7562
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0DT01587C.TXT
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015040