A Multipurpose Gold(I) Precatalyst
Mihai Raducan; Carles Rodriguez-Escrich; Xacobe C. Cambeiro; Eduardo C. Escudero-Adan; Miquel A. Pericas; Antonio M. Echavarren; Chem.Commun. 47 (2011) 4893–; doi:10.1039/c1cc10293a

data_7106276
_publ_section_title
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 A Multipurpose Gold(I) Precatalyst
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_journal_name_full               Chem.Commun.
_journal_page_first              4893
_journal_paper_doi               10.1039/c1cc10293a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C188 H244 Au4 F24 N4 O28 P4 Sb4'
_chemical_formula_weight         4862.62
_chemical_name_systematic
;
?
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_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.39
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0870(8)
_cell_length_b                   12.98300(6)
_cell_length_c                   51.7750(19)
_cell_measurement_reflns_used    9294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.80
_cell_measurement_theta_min      2.45
_cell_volume                     12136.7(7)
_computing_cell_refinement       'Bruker APEX2 v2009.11-0'
_computing_data_collection       MxCuBE
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    Sir2007
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'ESRF BM-16'
_diffrn_measurement_method
;
Fullsphere data collection, phi scans
;
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73780
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1664
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            103594
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    2.944
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
A.L.Spek (2010) PLATON, A Multipurpose Crystallographic Tool,
Utrecht University, Utrecht, The Netherlands.
Squeeze: P. van der Sluis & A.L. Spek (1990).
Acta Cryst. A46, 194-201).

;
_refine_diff_density_max         3.745
_refine_diff_density_min         -4.834
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.093(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2284
_refine_ls_number_reflns         57720
_refine_ls_number_restraints     3287
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1568P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2732
_refine_ls_wR_factor_ref         0.2947
_reflns_number_gt                34709
_reflns_number_total             57720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10293a.txt
_cod_data_source_block           mr470e2_0m
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7106276