Highly active mesoionic chalcogenone zinc(ii) derivatives for C–S cross-coupling reactions
Vaddamanu, Moulali; Velappan, Kavitha; Prabusankar, Ganesan; New Journal of Chemistry 44 (2020) 129–140; doi:10.1039/C9NJ04440J

data_7059065
_publ_section_title
;
 Highly active mesoionic chalcogenone zinc(ii) derivatives for C--S
 cross-coupling reactions
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              129
_journal_page_last               140
_journal_paper_doi               10.1039/C9NJ04440J
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H19 N3 Se'
_chemical_formula_sum            'C18 H19 N3 Se'
_chemical_formula_weight         356.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_Int_Tables_number      33
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-10-20
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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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2019-10-25 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5860(4)
_cell_length_b                   14.6224(4)
_cell_length_c                   7.9425(3)
_cell_measurement_reflns_used    1490
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.0226
_cell_measurement_theta_min      2.9127
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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,
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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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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 58.12
_diffrn_measured_fraction_theta_max 0.7210
_diffrn_measurement_details
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  1 omega  -68.00  -42.00   1.0000    2.8500
omega____ theta____ kappa____ phi______ frames
    -      -18.3456  -77.0000  -60.0000 26

  2 omega  -17.00   16.00   1.0000    2.8500
omega____ theta____ kappa____ phi______ frames
    -      -18.3456  -99.0000   60.0000 33

  3 omega   66.00   91.00   1.0000    2.8500
omega____ theta____ kappa____ phi______ frames
    -       20.2206  178.0000  -60.0000 25

  4 omega   -5.00   67.00   1.0000    2.8500
omega____ theta____ kappa____ phi______ frames
    -       20.2206    0.0000 -150.0000 72

  5 omega  -51.00  -15.00   1.0000    2.8500
omega____ theta____ kappa____ phi______ frames
    -       20.2206    0.0000 -150.0000 36
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_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5934
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98489
_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.
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_exptl_crystal_colour            'metallic whiteish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   whiteish
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_exptl_crystal_size_min          0.3
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'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.032(19)
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_refine_ls_restrained_S_all      1.0276
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'w=1/[\s^2^(Fo^2^)+(0.0210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_limit_l_min              -9
_reflns_number_gt                2240
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9nj04440j2.cif
_cod_data_source_block           L1
_cod_depositor_comments
;Adding full bibliography for 7059065--7059073.cif.

 Adding full bibliography for 7059065--7059073.cif.
;
_cod_original_cell_volume        1694.00(9)
_cod_original_sg_symbol_Hall     ' P 2c -2n'
_cod_database_code               7059065
_chemical_oxdiff_formula         'C20 H20 N3 Se'
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C14(H14), C5(H5), C8(H8), C12(H12), C7(H7)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C16(H16a,H16b,H16c), C9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'