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_7035916
_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         'C54 H72 Cu N4 S2, B F4 '
_chemical_formula_sum            'C54 H72 B Cu F4 N4 S2'
_chemical_formula_weight         991.64
_chemical_name_systematic        5
_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                 114.824(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9289(11)
_cell_length_b                   15.8882(5)
_cell_length_c                   20.3741(16)
_cell_measurement_reflns_used    3190
_cell_measurement_temperature    298
_cell_measurement_theta_max      69.8280
_cell_measurement_theta_min      4.7620
_cell_volume                     5855.1(7)
_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)
;
_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)
;
_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      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  -50.00   27.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   38.0000 -150.0000 77

  2 omega -106.00  -49.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 57

  3 omega -106.00  -79.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 27

  4 omega   37.00   63.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   60.0000 26

  5 omega   37.00   71.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -120.0000 34

  6 omega   25.00  106.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  120.0000 81

  7 omega   68.00  121.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000   60.0000 53

  8 omega   36.00   61.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   30.0000 25

  9 omega   81.00  176.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -30.0000 95

 10 omega   51.00  141.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000 -150.0000 90

 11 omega   36.00   94.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 58

 12 omega   39.00   91.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 52

 13 omega   45.00   92.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 47

 14 omega   53.00   85.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 32

 15 omega   68.00   93.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 25

 16 omega   49.00  105.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 56

 17 omega  122.00  174.00   1.0000    3.5400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  109.0000  144.0000 52
;
_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      0.0509299000
_diffrn_orient_matrix_UB_12      -0.0117197000
_diffrn_orient_matrix_UB_13      0.0807879000
_diffrn_orient_matrix_UB_21      -0.0213886000
_diffrn_orient_matrix_UB_22      -0.0938300000
_diffrn_orient_matrix_UB_23      -0.0055577000
_diffrn_orient_matrix_UB_31      0.0647867000
_diffrn_orient_matrix_UB_32      -0.0218083000
_diffrn_orient_matrix_UB_33      -0.0194092000
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11826
_diffrn_reflns_theta_full        70.659896
_diffrn_reflns_theta_max         70.66
_diffrn_reflns_theta_min         3.70
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87538
_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    1.1249
_exptl_crystal_description       needle
_exptl_crystal_F_000             2104.3980
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.844585
_refine_diff_density_min         -0.603836
_refine_diff_density_rms         0.126115
_refine_ls_d_res_high            0.817025
_refine_ls_d_res_low             11.936916
_refine_ls_goodness_of_fit_ref   1.067214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067214
_refine_ls_R_factor_all          0.112694
_refine_ls_R_factor_gt           0.086486
_refine_ls_shift/su_max          0.0454
_refine_ls_shift/su_mean         0.0389
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.295348
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -24
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                3725
_reflns_number_total             5552
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_database_code               7035916
_chemical_oxdiff_formula         'C24 H28 N2 S B F4 Cu'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97