Facile access to zinc and cadmium selones: highly active catalysts for Barbier reactions in aqueous media.
Naga Babu, Chatla; Srinivas, Katam; Prabusankar, Ganesan; Dalton transactions (Cambridge, England : 2003) 45 (2016) 6456–6465; doi:10.1039/c5dt04871k

data_7702051
_publ_section_title
;
 Facile access to zinc and cadmium selones: highly active catalysts for
 Barbier reactions in aqueous media.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6456
_journal_page_last               6465
_journal_paper_doi               10.1039/c5dt04871k
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_moiety         '3(C72 H96 Cd N8 O8 Se4), 15(Cl0.33 O1.33)'
_chemical_formula_sum            'C216 H288 Cd3 Cl5 N24 O44 Se12'
_chemical_formula_weight         5386.84
_space_group_crystal_system      cubic
_space_group_IT_number           219
_space_group_name_Hall           'F -4a 2 3'
_space_group_name_H-M_alt        'F -4 3 c'
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2016-02-23 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
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SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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  1 omega   29.00   91.00   1.0000   32.4200
omega____ theta____ kappa____ phi______ frames
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  2 omega  107.00  168.00   1.0000   32.4200
omega____ theta____ kappa____ phi______ frames
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  3 omega   55.00   92.00   1.0000   32.4200
omega____ theta____ kappa____ phi______ frames
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  4 omega  -52.00  -27.00   1.0000    8.1100
omega____ theta____ kappa____ phi______ frames
    -        0.0000  128.0000   91.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_reflns_theta_min         3.72
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           n/a
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
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_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67705
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.1689
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_exptl_crystal_F_000             21926.3756
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
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'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_constraints    37
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_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052672
_refine_ls_R_factor_all          0.052911
_refine_ls_R_factor_gt           0.041308
_refine_ls_shift/su_max          1.8004
_refine_ls_shift/su_mean         0.0647
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0735P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3237
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt04871k2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     'F -4c 2 3'
_cod_database_code               7702051
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_date_sample_data_collection 1421653551.84
_olex2_submission_special_instructions 'No special instructions were received'