Activation of group 15 based cage compounds by [CpBIGFe(CO)2] radicals
Heinl, Sebastian; Scheer, Manfred; Chemical Science 5 (2014) 3221–; doi:10.1039/c4sc01213e

data_1516279
_publ_section_title
;
 Activation of group 15 based cage compounds by [CpBIGFe(CO)2] radicals
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3221
_journal_paper_doi               10.1039/c4sc01213e
_journal_volume                  5
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C114 H130 Fe2 O4 P4 S3, C114 H130 Fe2 O4 P4 S3, C2 H3 N, 2(C H2 Cl2)'
_chemical_formula_sum            'C116 H133.5 Cl2 Fe2 N0.5 O4 P4 S3'
_chemical_formula_weight         2001.43
_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_measurement_reflns_used    29834
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      73.1150
_cell_measurement_theta_min      3.5120
_cell_volume                     10729.4(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
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_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.0(2)
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_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0446
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_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_l_min       -36
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_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.4915
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.12a (release 12-09-2013 CrysAlis171 .NET)
(compiled Sep 12 2013,13:51:24)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'Not Measured'
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_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.4217
_exptl_crystal_size_mid          0.2274
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_refine_diff_density_max         1.203
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_refine_ls_number_restraints     727
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1448P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1845
_refine_ls_wR_factor_ref         0.1949
_reflns_number_gt                29459
_reflns_number_total             41413
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            c4sc01213e2.cif
_cod_data_source_block           1
_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 1516277--1516281.cif.
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_cod_original_cell_volume        10729.5(3)
_cod_database_code               1516279