Deep eutectic solvents: biorenewable reaction media for Au( <scp>i</scp> )-catalysed cycloisomerisations and one-pot tandem cycloisomerisation/Diels–Alder reactions
Vidal, C.; Merz, L.; García-Álvarez, J.; Green Chemistry 17 (2015) 3870–3878; doi:10.1039/C5GC00656B

data_1519680
_publ_section_title
;
 Deep eutectic solvents: biorenewable reaction media for Au( <scp>i</scp>
 )-catalysed cycloisomerisations and one-pot tandem
 cycloisomerisation/Diels--Alder reactions
;
_journal_issue                   7
_journal_name_full               'Green Chemistry'
_journal_page_first              3870
_journal_page_last               3878
_journal_paper_doi               10.1039/C5GC00656B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C49 H42 Au2 Cl2 N2 O4 P4 S2'
_chemical_formula_sum            'C49 H42 Au2 Cl2 N2 O4 P4 S2'
_chemical_formula_weight         1375.37
_chemical_name_systematic        3
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-23 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 122.413(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.848(2)
_cell_length_b                   11.2564(5)
_cell_length_c                   20.6909(16)
_cell_measurement_reflns_used    6519
_cell_measurement_temperature    297(14)
_cell_measurement_theta_max      68.8700
_cell_measurement_theta_min      4.4640
_cell_volume                     5082.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(14)
_diffrn_detector_area_resol_mean 8.2640
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12034
_diffrn_reflns_theta_full        69.56
_diffrn_reflns_theta_max         69.56
_diffrn_reflns_theta_min         4.48
_diffrn_standards_number         6313
_exptl_absorpt_coefficient_mu    13.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2280
_exptl_crystal_recrystallization_method 'Bi-phasic media '
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0400
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.960
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+23.0145P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                4020
_reflns_number_total             4673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5gc00656b2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        5082.2(6)
_cod_database_code               1519680