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_7702053
_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         'C15 H18 Cd Cl2 N2 O2 Se'
_chemical_formula_sum            'C15 H18 Cd Cl2 N2 O2 Se'
_chemical_formula_weight         520.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2016-02-01
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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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2016-02-01 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.35782(16)
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_cell_length_c                   21.8444(5)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.8510
_cell_measurement_theta_min      4.2390
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_computing_cell_refinement
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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_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)
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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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;
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omega____ theta____ kappa____ phi______ frames
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  2 omega  -33.00   -6.00   1.0000    8.1600
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  3 omega -103.00  -15.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
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  4 omega  -53.00   35.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
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  5 omega  -17.00   54.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000  -60.0000 71

  6 omega    8.00   56.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -106.0000 -166.0000 48

  7 omega   43.00   83.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
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  8 omega   47.00  109.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 62

  9 omega   28.00  121.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   90.0000 93

 10 omega  -12.00   51.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000    0.0000 63

 11 omega   42.00  138.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -180.0000 96

 12 omega   36.00   82.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 46

 13 omega  118.00  170.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 52

 14 omega   41.00   86.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 45

 15 omega   76.00  115.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 39

 16 omega   40.00  103.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   60.0000 63

 17 omega   40.00   89.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -180.0000 49

 18 omega   41.00   94.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 53

 19 omega   72.00  138.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 66

 20 omega   41.00   92.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -180.0000 51

 21 omega  132.00  177.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 45

 22 omega   80.00  105.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 25

 23 omega  107.00  133.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 26

 24 omega   37.00  117.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000 -150.0000 80

 25 omega   52.00   86.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 34

 26 omega   40.00   92.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 52

 27 omega   37.00   94.00   1.0000    8.1600
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_orient_matrix_UB_33      -0.0173150000
_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  0.0413
_diffrn_reflns_av_unetI/netI     0.0307
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_diffrn_reflns_limit_l_max       26
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_diffrn_reflns_theta_max         70.74
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_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.109
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
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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.
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_exptl_crystal_colour            colourless
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+0.4946P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_limit_l_min              0
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_cod_data_source_file            c5dt04871k2.cif
_cod_data_source_block           4
_cod_original_cell_volume        1893.49(8)
_cod_database_code               7702053
_chemical_oxdiff_formula         'C10 H19 N2 O4 Se Cd'
_reflns_odcompleteness_completeness 99.92
_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:
 C13(H13a,H13b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C15(H15a,H15b,
 H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'