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_7035920
_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 H69 Cu N4 S2, Cl O4'
_chemical_formula_sum            'C54 H69 Cl Cu N4 O4 S2'
_chemical_formula_weight         1001.25
_chemical_name_systematic        1
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-04-05
_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                 114.235(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8863(14)
_cell_length_b                   15.9337(4)
_cell_length_c                   20.405(3)
_cell_measurement_reflns_used    4061
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8050
_cell_measurement_theta_min      4.8560
_cell_volume                     5895.8(10)
_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      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_details
;
  1 omega  -50.00   36.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   50.0000  -60.0000 86

  2 omega  -85.00  -45.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  125.0000 -180.0000 40

  3 omega  -85.00  -45.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -60.0000 40

  4 omega   32.00   96.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000  -30.0000 64

  5 omega   -5.00   83.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000    0.0000 88

  6 omega   83.00  109.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   60.0000 26

  7 omega   33.00  125.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -120.0000 92

  8 omega   43.00   94.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 51

  9 omega   41.00  119.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000   60.0000 78

 10 omega   85.00  173.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000 -180.0000 88

 11 omega  100.00  173.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -180.0000 73

 12 omega   44.00  102.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000 -120.0000 58

 13 omega   45.00   70.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 25

 14 omega   86.00  167.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000  -90.0000 81

 15 omega   41.00   67.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -120.0000 26

 16 omega   83.00  118.00   1.0000    2.4400
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  120.0000 35
;
_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      0.0348563500
_diffrn_orient_matrix_UB_12      0.0672208500
_diffrn_orient_matrix_UB_13      -0.0261685000
_diffrn_orient_matrix_UB_21      -0.0246109000
_diffrn_orient_matrix_UB_22      -0.0527900000
_diffrn_orient_matrix_UB_23      -0.0676058000
_diffrn_orient_matrix_UB_31      -0.0804432500
_diffrn_orient_matrix_UB_32      0.0453289500
_diffrn_orient_matrix_UB_33      -0.0399778000
_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  0.0308
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12751
_diffrn_reflns_point_group_measured_fraction_full 1.00000
_diffrn_reflns_point_group_measured_fraction_max 1.00000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.875
_diffrn_reflns_theta_min         3.693
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73770
_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            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.673
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5694
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.650
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2510
_refine_ls_wR_factor_ref         0.2710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3962
_reflns_number_total             5694
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02320c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7035913--7035920.cif.'
_cod_original_formula_sum        'C54 H69 Cl Cu N4 O4 S2 '
_cod_database_code               7035920
_chemical_oxdiff_formula         'C14 H26 N2 Se Cu Cl O4'
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_res_checksum              67318
_shelxl_version_number           2014/6