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_7237102
_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 Cl Cu N2 S'
_chemical_formula_sum            'C21 H24 Cl Cu N2 S'
_chemical_formula_weight         435.50
_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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2018-07-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
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_cell_angle_alpha                90
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_cell_measurement_temperature    298
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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)
;
_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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      298
_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
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  1 omega   -5.00   25.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -120.0000 30

  2 omega  -49.00   29.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   90.0000 78

  3 omega   24.00   91.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -19.0000  150.0000 67

  4 omega   68.00   95.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -124.0000  124.0000 27

  5 omega   23.00   48.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -124.0000  124.0000 25

  6 omega  -16.00   19.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -19.0000  150.0000 35

  7 omega   36.00   65.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -30.0000 29

  8 omega   60.00   99.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   60.0000 39

  9 omega   45.00   80.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 35

 10 omega   46.00   73.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   30.0000 27

 11 omega   47.00   78.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 31

 12 omega   37.00  111.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 74

 13 omega   50.00   82.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 32

 14 omega   97.00  164.00   1.0000    3.0700
omega____ theta____ kappa____ phi______ frames
    -      108.0000   56.0000  -29.0000 67
;
_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      0.0286885000
_diffrn_orient_matrix_UB_12      0.0956321000
_diffrn_orient_matrix_UB_13      -0.0171368000
_diffrn_orient_matrix_UB_21      -0.0546980000
_diffrn_orient_matrix_UB_22      0.0290397000
_diffrn_orient_matrix_UB_23      0.0821440000
_diffrn_orient_matrix_UB_31      0.1384988000
_diffrn_orient_matrix_UB_32      -0.0084057000
_diffrn_orient_matrix_UB_33      0.0891226000
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5620
_diffrn_reflns_theta_full        70.9745
_diffrn_reflns_theta_max         70.97
_diffrn_reflns_theta_min         4.35
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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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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_exptl_crystal_F_000             900.6827
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.6079
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_refine_ls_d_res_low             10.1545
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0623
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_refine_ls_number_constraints    36
_refine_ls_number_parameters     238
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0623
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1022P)^2^+0.1605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
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_reflns_limit_h_max              11
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_reflns_limit_l_min              0
_reflns_number_gt                2713
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8ra06057f2.cif
_cod_data_source_block           1
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_reflns_odcompleteness_completeness 86.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10a,H10b,H10c} of C10, {H20a,H20b,H20c} of C20, {H11a,
  H11b,H11c} of C11
 At 1.5 times of:
  {H12a,H12b,H12c} of C12, {H19a,H19b,H19c} of C19, {H21a,H21b,H21c} of C21
2.a Riding coordinates:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C20(H20a,H20b,H20c)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C8(H8), C15(H15), C17(H17)
2.c Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C19(H19a,H19b,H19c), C21(H21a,H21b,H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'