Linear Cu(i) chalcogenones: synthesis and application in borylation of unsymmetrical alkynes.
Srinivas, Katam; Naga Babu, Chatla; Prabusankar, Ganesan; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15636–15644; doi:10.1039/c5dt02320c

data_7035918
_publ_section_title
;
 Linear Cu(i) chalcogenones: synthesis and application in borylation of
 unsymmetrical alkynes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15636
_journal_page_last               15644
_journal_paper_doi               10.1039/c5dt02320c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C42 H48 Cu N4 S2, Cl O4'
_chemical_formula_sum            'C42 H48 Cl Cu N4 O4 S2'
_chemical_formula_weight         835.96
_chemical_name_systematic        3
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2015-04-04
_audit_creation_method
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  Olex2 1.1
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2015-06-17 deposited with the CCDC.
2015-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.678(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1509(9)
_cell_length_b                   8.2603(3)
_cell_length_c                   24.586(1)
_cell_measurement_reflns_used    2897
_cell_measurement_temperature    298
_cell_measurement_theta_max      68.8050
_cell_measurement_theta_min      4.2710
_cell_volume                     4206.6(3)
_computing_cell_refinement
;
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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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
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olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9838
_diffrn_measurement_details
;
  1 omega  -38.00   -5.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000   30.0000 33

  2 omega -106.00  -60.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -12.0000 -150.0000 46

  3 omega  -69.00  -34.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   30.0000 35

  4 omega  -13.00   58.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -30.0000 71

  5 omega   69.00  101.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -120.0000 32

  6 omega  -17.00   72.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000   50.0000 89

  7 omega  -15.00   49.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -38.0000 -120.0000 64

  8 omega   38.00   93.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  150.0000 55

  9 omega   57.00   90.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 33

 10 omega   65.00  124.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000    0.0000 59

 11 omega   40.00   94.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 54

 12 omega  113.00  147.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   30.0000 34

 13 omega   45.00   88.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   90.0000 43

 14 omega   67.00  103.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 36

 15 omega   40.00   93.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   50.0000 53

 16 omega   38.00   88.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 50

 17 omega   38.00  108.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 70

 18 omega  120.00  175.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  120.0000 55

 19 omega   79.00  107.00   1.0000    4.3300
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   60.0000 28
;
_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      0.0640382000
_diffrn_orient_matrix_UB_12      -0.0909756000
_diffrn_orient_matrix_UB_13      0.0200677000
_diffrn_orient_matrix_UB_21      -0.0319906000
_diffrn_orient_matrix_UB_22      -0.1582014000
_diffrn_orient_matrix_UB_23      -0.0248951000
_diffrn_orient_matrix_UB_31      0.0201546000
_diffrn_orient_matrix_UB_32      0.0379551000
_diffrn_orient_matrix_UB_33      -0.0554678000
_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  0.0277
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8849
_diffrn_reflns_theta_full        70.698736
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         3.67
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75554
_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    1.3200
_exptl_crystal_description       block
_exptl_crystal_F_000             1752.6134
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.307960
_refine_diff_density_min         -0.342279
_refine_diff_density_rms         0.060013
_refine_ls_d_res_high            0.816831
_refine_ls_d_res_low             12.038546
_refine_ls_goodness_of_fit_ref   1.029696
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029696
_refine_ls_R_factor_all          0.064249
_refine_ls_R_factor_gt           0.048088
_refine_ls_shift/su_max          0.0018
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^+0.3974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.145660
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              9
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                2949
_reflns_number_total             3969
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_original_cell_volume        4206.5(3)
_cod_database_code               7035918
_chemical_oxdiff_formula         'C21 H28 N2 Se Cu Cl O4'
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97