An Stable gold(I)-enyne species obtained by alkyne carboauration in a complex rearrangement
Gimeno, M. Concepcion; Blanco, M. Carmen; Laguna, Antonio; Naumov, Pance; CAMARA, JESSICA; Chem. Commun.  (2017) –; doi:10.1039/C7CC03713A

data_7120235
_publ_section_title
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 An Stable gold(I)-enyne species obtained by alkyne carboauration in a
 complex rearrangement
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03713A
_journal_year                    2017
_chemical_formula_sum            'C90 H70 Au4 Cl4 P4'
_chemical_formula_weight         2205.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_audit_creation_method           SHELXL-97
_audit_update_record
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2017-03-20 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.046(5)
_cell_angle_beta                 104.468(6)
_cell_angle_gamma                111.469(6)
_cell_formula_units_Z            1
_cell_length_a                   11.9864(9)
_cell_length_b                   13.8514(7)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.994
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
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_exptl_absorpt_coefficient_mu    7.173
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
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_refine_diff_density_max         2.771
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_refine_ls_number_reflns         7819
_refine_ls_number_restraints     92
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+15.2788P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                6759
_reflns_number_total             7819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc03713a2.cif
_cod_data_source_block           c329
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2111.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7120235