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_7035914
_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         'B F4, C42 H48 Cu N4 S2'
_chemical_formula_sum            'C42 H48 B Cu F4 N4 S2'
_chemical_formula_weight         823.32
_chemical_name_systematic        7
_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
;
  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                 101.745(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0772(7)
_cell_length_b                   8.2488(3)
_cell_length_c                   24.7461(10)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.1407
_cell_measurement_theta_min      3.6457
_cell_volume                     4012.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
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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)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
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
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 1.00000
_diffrn_measured_fraction_theta_max 1.00000
_diffrn_measurement_details
;
  1 omega  -27.00    0.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 27

  2 omega   21.00   70.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -180.0000 49

  3 omega -118.00  -65.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000    0.0000 53

  4 omega  -45.00   16.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -60.0000 61

  5 omega -116.00  -53.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -25.0000    0.0000 63

  6 omega  -49.00   27.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000    0.0000 76

  7 omega   92.00  124.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -       55.1553  158.0000  142.0000 32

  8 omega   37.00  177.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -12.0000  -90.0000 140

  9 omega   38.00   81.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000    0.0000 43

 10 omega  118.00  177.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  119.0000  168.0000 59

 11 omega  106.00  156.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000   60.0000 50

 12 omega   41.00  110.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000  120.0000 69

 13 omega   46.00   72.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000   90.0000 26

 14 omega   36.00   81.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000 -120.0000 45

 15 omega   45.00  117.00   1.0000    3.3800
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -63.0000   90.0000 72
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0720026000
_diffrn_orient_matrix_UB_12      -0.0092350000
_diffrn_orient_matrix_UB_13      -0.0362185000
_diffrn_orient_matrix_UB_21      0.0309101000
_diffrn_orient_matrix_UB_22      -0.0231842000
_diffrn_orient_matrix_UB_23      -0.0516023000
_diffrn_orient_matrix_UB_31      -0.0002375000
_diffrn_orient_matrix_UB_32      -0.1850288000
_diffrn_orient_matrix_UB_33      0.0084666000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6872
_diffrn_reflns_theta_full        71.280278
_diffrn_reflns_theta_max         71.28
_diffrn_reflns_theta_min         3.65
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3629
_exptl_crystal_description       block
_exptl_crystal_F_000             1719.5219
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.242600
_refine_diff_density_min         -0.549314
_refine_diff_density_rms         0.067623
_refine_ls_d_res_high            0.813980
_refine_ls_d_res_low             12.113994
_refine_ls_goodness_of_fit_ref   1.049306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049306
_refine_ls_R_factor_all          0.044165
_refine_ls_R_factor_gt           0.038252
_refine_ls_shift/su_max          0.0011
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+1.1308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.108046
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              23
_reflns_limit_h_min              -24
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                3315
_reflns_number_total             3804
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_original_formula_sum        'C42 H48 B Cu F4 N4 S2 '
_cod_database_code               7035914
_chemical_oxdiff_formula         'C42 H48 N4 S2 B F4 Cu'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97