Low temperature activation of S8, Sered and α-Te with [Cp(BIG)Fe(CO)2] radicals.
Heinl, S.; Scheer, M.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16139–16142; doi:10.1039/c4dt01764a

data_7031721
_publ_section_title
;
 Low temperature activation of S8, Sered and \a-Te with [Cp(BIG)Fe(CO)2]
 radicals.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16139
_journal_page_last               16142
_journal_paper_doi               10.1039/c4dt01764a
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C113 H130 Fe2 O3 Se2), C2 H3 N, C H2 Cl2'
_chemical_formula_sum            'C229 H265 Cl2 Fe4 N O6 Se4'
_chemical_formula_weight         3737.58
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_alpha                74.040(3)
_cell_angle_beta                 82.507(2)
_cell_angle_gamma                75.027(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1706(4)
_cell_length_b                   19.5430(6)
_cell_length_c                   19.6307(5)
_cell_measurement_reflns_used    14786
_cell_measurement_temperature    123.4(7)
_cell_measurement_theta_max      66.9730
_cell_measurement_theta_min      3.5559
_cell_volume                     5039.1(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.4(7)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.9885
_diffrn_measured_fraction_theta_max 0.9906
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38843
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.2984
_diffrn_reflns_theta_max         66.9730
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    3.755
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.3949
_exptl_crystal_size_mid          0.1792
_exptl_crystal_size_min          0.0904
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         17180
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1173P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1691
_reflns_number_gt                12496
_reflns_number_total             17180
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            c4dt01764a2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7031718--7031724.cif.
;
_cod_database_code               7031721