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_7702054
_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_formula_moiety         'C45 H54 Cd1 Cl1 N6 O6 Se3, Cl1 O4'
_chemical_formula_sum            'C45 H54 Cd Cl2 N6 O10 Se3'
_chemical_formula_weight         1259.16
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_Int_Tables_number      148
_audit_creation_date             2016-02-13
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Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
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_audit_update_record
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2016-02-23 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                120
_cell_formula_units_Z            6
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_cell_measurement_theta_min      3.9810
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_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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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)
;
_computing_data_reduction
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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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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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;
  1 omega  -68.00  -13.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
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  2 omega  -98.00  -45.00   1.0000    6.7700
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  3 omega  -90.00  -40.00   1.0000    6.7700
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  4 omega  -98.00   -5.00   1.0000    6.7700
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  5 omega   23.00   93.00   1.0000    6.7700
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  6 omega   -7.00   82.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
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  7 omega   36.00   71.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
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  8 omega   74.00  113.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
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  9 omega   92.00  121.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 29

 10 omega   29.00   62.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   60.0000 33

 11 omega   16.00  126.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000   60.0000 110

 12 omega   35.00   70.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 35

 13 omega   55.00   93.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 38

 14 omega   60.00   86.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000    0.0000 26

 15 omega   38.00   90.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 52

 16 omega   37.00   82.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 45

 17 omega   41.00   67.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 26

 18 omega   51.00  128.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 77

 19 omega   58.00  103.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 45

 20 omega   39.00   78.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 39

 21 omega   90.00  172.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -90.0000 82

 22 omega   45.00   93.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 48

 23 omega   61.00   94.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 33

 24 omega   51.00   90.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 39

 25 omega   37.00   69.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  120.0000 32

 26 omega   53.00  107.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 54

 27 omega   38.00   64.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 26

 28 omega   84.00  109.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 25

 29 omega   65.00  112.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 47

 30 omega   43.00  174.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -120.0000 131

 31 omega   44.00  143.00   1.0000    6.7700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -180.0000 99
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_11      0.0925582000
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_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0206
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_diffrn_source                   'sealed X-ray tube'
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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,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_F_000             3780.4700
_exptl_crystal_size_max          0.07
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_refine_ls_R_factor_all          0.0450
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+19.4629P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_limit_l_min              -54
_reflns_number_gt                3274
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt04871k2.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7702054
_chemical_oxdiff_formula         'C10 H19 N2 O4'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C11(H11)
2.c Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'