Homoleptic and heteroleptic Zn(ii) selone catalysts for thioetherification of aryl halides without scrubbing oxygen
Vaddamanu, Moulali; Velappan, Kavitha; Prabusankar, Ganesan; New Journal of Chemistry 44 (2020) 3574–3583; doi:10.1039/C9NJ05818D

data_7059363
_publ_section_title
;
 Homoleptic and heteroleptic Zn(ii) selone catalysts for
 thioetherification of aryl halides without scrubbing oxygen
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3574
_journal_page_last               3583
_journal_paper_doi               10.1039/C9NJ05818D
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 Cl2 N4 Se2 Zn'
_chemical_formula_sum            'C30 H28 Cl2 N4 Se2 Zn'
_chemical_formula_weight         738.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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2019-11-22 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                93.013(4)
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_cell_angle_gamma                93.489(4)
_cell_formula_units_Z            2
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_cell_length_b                   11.5106(6)
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_cell_measurement_reflns_used    4857
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_cell_measurement_theta_max      70.6938
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
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  2 omega  -65.00  -35.00   1.0000    1.5000
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  3 omega -100.00  -68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  120.0000 32

  4 omega -101.00  -60.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  5 omega  -52.00  -12.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  6 omega   46.00  123.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000  -60.0000 77

  7 omega   23.00   85.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  8 omega   36.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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  9 omega   20.00   74.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
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 10 omega    9.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000  -90.0000 79

 11 omega   43.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -150.0000 76

 12 omega   59.00   86.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 27

 13 omega   38.00   73.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 35

 14 omega   47.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 65

 15 omega   49.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000 -180.0000 40

 16 omega   40.00  143.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -120.0000 103

 17 omega   57.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 32

 18 omega   40.00   94.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 54

 19 omega   95.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -180.0000 81

 20 omega   38.00   89.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 51

 21 omega   43.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 28

 22 omega   78.00  115.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 37

 23 omega   60.00   93.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 33

 24 omega   37.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 54

 25 omega   37.00   64.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 27

 26 omega   43.00   84.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 41

 27 omega   43.00  136.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   60.0000 93

 28 omega   55.00  165.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   12.0000  -60.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_orient_matrix_UB_33      -0.0119521000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_number            10642
_diffrn_reflns_theta_full        70.8299
_diffrn_reflns_theta_max         70.83
_diffrn_reflns_theta_min         3.85
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.684
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
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_exptl_crystal_density_diffrn    1.6147
_exptl_crystal_description       cube
_exptl_crystal_F_000             732.5022
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
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_refine_ls_goodness_of_fit_ref   1.0632
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0632
_refine_ls_R_factor_all          0.0369
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.2977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_file            c9nj05818d2.cif
_cod_data_source_block           1-CCDC1861562
_cod_depositor_comments
'Adding full bibliography for 7059363--7059367.cif.'
_cod_original_cell_volume        1519.45(13)
_cod_database_code               7059363
_chemical_oxdiff_formula         'C20 H20 N4 Se2 Zn Cl'
_reflns_odcompleteness_completeness 99.91
_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:
 C5(H5a,H5b), C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C2(H2), C11(H11), C7(H7), C14(H14), C8(H8), C27(H27), C29(H29),
 C22(H22), C19(H19), C18(H18), C3(H3), C30(H30), C13(H13), C23(H23), C12(H12),
 C24(H24), C28(H28)
2.c Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C17(H17a,H17b,H17c)
;
_olex2_submission_special_instructions 'No special instructions were received'