Role of C, S, Se and P donor ligands in copper(i) mediated C‒N and C‒Si bond formation reactions
Srinivas, Katam; Prabusankar, Ganesan; RSC Advances 8 (2018) 32269–; doi:10.1039/C8RA06057F

data_7237107
_publ_section_title
;
 Role of C, S, Se and P donor ligands in copper(i) mediated C--N and C--Si
 bond formation reactions
;
_journal_issue                   56
_journal_name_full               'RSC Advances'
_journal_page_first              32269
_journal_paper_doi               10.1039/C8RA06057F
_journal_volume                  8
_journal_year                    2018
_chemical_formula_moiety         'C21 H24 Cu I N2 Se'
_chemical_formula_sum            'C21 H24 Cu I N2 Se'
_chemical_formula_weight         573.85
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2017-09-02
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
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2018-07-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.364(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5428(5)
_cell_length_b                   15.3915(8)
_cell_length_c                   13.7448(7)
_cell_measurement_reflns_used    3815
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.2140
_cell_measurement_theta_min      4.2600
_cell_volume                     2258.2(2)
_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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_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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_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_details
;
  1 omega   27.00   68.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   19.0000 -180.0000 41

  2 omega   -4.00   27.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   25.0000 -150.0000 31

  3 omega  -94.00  -18.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -63.0000  -90.0000 76

  4 omega   26.00  123.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000 -120.0000 97

  5 omega   91.00  117.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  150.0000 26

  6 omega   -3.00   70.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 73

  7 omega   35.00  107.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -30.0000 72

  8 omega   49.00   88.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   90.0000 39

  9 omega   44.00  109.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 65

 10 omega   52.00   86.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000    0.0000 34

 11 omega   41.00   79.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   60.0000 38

 12 omega   68.00  100.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 32

 13 omega   56.00   87.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -90.0000 31

 14 omega   99.00  157.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000 -150.0000 58

 15 omega  107.00  176.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  150.0000 69

 16 omega   92.00  157.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   50.0000  -90.0000 65

 17 omega   41.00  103.00   1.0000    1.8400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000  150.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0570775000
_diffrn_orient_matrix_UB_12      0.0630104000
_diffrn_orient_matrix_UB_13      0.0567515000
_diffrn_orient_matrix_UB_21      0.0964148000
_diffrn_orient_matrix_UB_22      -0.0303874000
_diffrn_orient_matrix_UB_23      0.1069713000
_diffrn_orient_matrix_UB_31      0.0910225000
_diffrn_orient_matrix_UB_32      0.0715845000
_diffrn_orient_matrix_UB_33      -0.0045660000
_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  0.0314
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9201
_diffrn_reflns_theta_full        71.2128
_diffrn_reflns_theta_max         71.21
_diffrn_reflns_theta_min         4.14
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.981
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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
_exptl_crystal_density_diffrn    1.6877
_exptl_crystal_description       needle
_exptl_crystal_F_000             1110.4274
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.5022
_refine_diff_density_min         -1.4140
_refine_diff_density_rms         0.1373
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_refine_ls_d_res_low             10.6746
_refine_ls_goodness_of_fit_ref   1.0257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0257
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3284
_reflns_number_total             4262
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8ra06057f2.cif
_cod_data_source_block           5
_cod_original_cell_volume        2258.3(2)
_cod_database_code               7237107
_chemical_oxdiff_formula         'C24 H28 N2 Se Cu I'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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:
 C17(H17), C15(H15), C3(H3), C6(H6), C8(H8), C2(H2)
2.b Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c), C10(H10a,H10b,
 H10c), C21(H21a,H21b,H21c), C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'