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_7035917
_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_absolute_configuration unk
_chemical_formula_moiety         'C42 H48 Cu N4 Se2, Cl O4'
_chemical_formula_sum            'C42 H48 Cl Cu N4 O4 Se2'
_chemical_formula_weight         929.79
_chemical_name_systematic        4
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3174(3)
_cell_length_b                   17.8053(5)
_cell_length_c                   28.9437(7)
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      70.3040
_cell_measurement_theta_min      5.1790
_cell_volume                     4286.4(2)
_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
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
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      150.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.8403
_diffrn_measurement_details
;
  1 omega  -67.00  -34.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 33

  2 omega -105.00  -72.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000   30.0000 33

  3 omega  -82.00  -27.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -50.0000  -30.0000 55

  4 omega    7.00   87.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -99.0000    0.0000 80

  5 omega   90.00  125.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  120.0000 35

  6 omega   18.00   57.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -       54.0000   19.0000  120.0000 39

  7 omega   36.00   61.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -27.0000  -36.0000 25

  8 omega   43.00   93.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -150.0000 50

  9 omega   50.00   76.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 26

 10 omega   46.00   96.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 50

 11 omega   36.00   94.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  150.0000 58

 12 omega   41.00  137.00   1.0000    3.1700
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 96
;
_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      -0.1540326000
_diffrn_orient_matrix_UB_12      -0.0226117000
_diffrn_orient_matrix_UB_13      -0.0260490000
_diffrn_orient_matrix_UB_21      -0.1016535000
_diffrn_orient_matrix_UB_22      0.0218504000
_diffrn_orient_matrix_UB_23      0.0423277000
_diffrn_orient_matrix_UB_31      -0.0155520000
_diffrn_orient_matrix_UB_32      0.0806368000
_diffrn_orient_matrix_UB_33      -0.0188198000
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            11109
_diffrn_reflns_theta_full        71.047737
_diffrn_reflns_theta_max         71.05
_diffrn_reflns_theta_min         3.05
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80796
_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    1.4407
_exptl_crystal_description       needle
_exptl_crystal_F_000             1887.5394
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.538678
_refine_diff_density_min         -0.521959
_refine_diff_density_rms         0.078127
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_d_res_high            0.815107
_refine_ls_d_res_low             14.471840
_refine_ls_goodness_of_fit_ref   1.034924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    72
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034924
_refine_ls_R_factor_all          0.055054
_refine_ls_R_factor_gt           0.048018
_refine_ls_shift/su_max          0.0054
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.1159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.140271
_reflns_Friedel_coverage         0.664
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                6082
_reflns_number_total             6943
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_database_code               7035917
_chemical_oxdiff_formula         'C24 H28 N2 Se Cu'
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97