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_7035919
_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 Se2, Cl O4'
_chemical_formula_sum            'C54 H72 Cl Cu N4 O4 Se2'
_chemical_formula_weight         1098.12
_chemical_name_systematic        2
_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             2015-04-05
_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                 121.691(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5343(15)
_cell_length_b                   16.1976(6)
_cell_length_c                   21.4008(15)
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.1731
_cell_measurement_theta_min      3.6886
_cell_volume                     5761.7(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
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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
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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)
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_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      150.00(10)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.978257
_diffrn_measured_fraction_theta_max 0.978257
_diffrn_measurement_details
;
  1 omega   44.00   69.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 25

  2 omega  -21.00   26.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -150.0000 47

  3 omega  -46.00  -21.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -57.0000   90.0000 25

  4 omega -113.00  -11.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000    0.0000 102

  5 omega  -92.00  -65.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  125.0000  -30.0000 27

  6 omega  -10.00   30.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000   60.0000 40

  7 omega -118.00  -34.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  178.0000   90.0000 84

  8 omega   89.00  117.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -       55.1553   38.0000 -150.0000 28

  9 omega   33.00   58.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -       55.1553   38.0000 -150.0000 25

 10 omega  100.00  146.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000  -90.0000 46

 11 omega   55.00   89.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000   60.0000 34

 12 omega   95.00  132.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105   38.0000  -90.0000 37

 13 omega  109.00  170.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  111.0000   60.0000 61

 14 omega   57.00  110.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000    0.0000 53

 15 omega   36.00   81.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000  150.0000 45

 16 omega   70.00  100.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -50.0000    0.0000 30

 17 omega   51.00  112.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105 -111.0000 -180.0000 61

 18 omega   38.00   91.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -38.0000  -30.0000 53

 19 omega   52.00   78.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105  -25.0000 -120.0000 26

 20 omega   84.00  175.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      110.3105   77.0000   90.0000 91
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0621411000
_diffrn_orient_matrix_UB_12      -0.0538166000
_diffrn_orient_matrix_UB_13      0.0048106000
_diffrn_orient_matrix_UB_21      0.0477662000
_diffrn_orient_matrix_UB_22      -0.0779289000
_diffrn_orient_matrix_UB_23      0.0048053000
_diffrn_orient_matrix_UB_31      0.0496458000
_diffrn_orient_matrix_UB_32      0.0074857000
_diffrn_orient_matrix_UB_33      0.0842922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10957
_diffrn_reflns_theta_full        71.312971
_diffrn_reflns_theta_max         71.31
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92217
_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    1.2658
_exptl_crystal_description       block
_exptl_crystal_F_000             2272.4086
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.550
_refine_diff_density_min         -2.024416
_refine_diff_density_rms         0.161308
_refine_ls_d_res_high            0.813822
_refine_ls_d_res_low             11.973248
_refine_ls_goodness_of_fit_ref   1.039461
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039461
_refine_ls_R_factor_all          0.086582
_refine_ls_R_factor_gt           0.076557
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1468P)^2^+32.2279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.233171
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -23
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4597
_reflns_number_total             5489
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_database_code               7035919
_chemical_oxdiff_formula         'C48 H56 N4 Se2 Cl O4 Cu'
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97