Synthesis and interconversions of digold(i), tetragold(i), digold(ii), gold(i)‒gold(iii) and digold(iii) complexes of fluorine-substituted aryl carbanions
Bennett, Martin A.; Bhargava, Suresh K.; Mirzadeh, Nedaossadat; Privér, Steven H.; Wagler, Jörg; Willis, Anthony C.; Dalton Transactions  (2009) 7537–7551; doi:10.1039/b906769h

data_7002182
_publ_section_title
;
 Synthesis and interconversions of digold(i), tetragold(i), digold(ii),
 gold(i)--gold(iii) and digold(iii) complexes of fluorine-substituted
 aryl carbanions
;
_journal_issue                   36
_journal_name_full               'Dalton Transactions'
_journal_page_first              7537
_journal_page_last               7551
_journal_paper_doi               10.1039/b906769h
_journal_year                    2009
_chemical_compound_source        ' from RMIT University '
_chemical_formula_moiety         '2(C36 H20 Au2 Cl2 F8 P2), 2.5(C H2 Cl2) '
_chemical_formula_sum            'C74.5 H45 Au4 Cl9 F16 P4'
_chemical_formula_weight         2474.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-02-24
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-02-24 - Report on C74.5 H45 Au4 Cl9 F16 P4
by Anthony C. Willis
for Neda Mirzadeh and Martin Bennett

2006-02-27 - passes checkcif tests with minor warnings
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2521(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2172(1)
_cell_length_b                   21.7718(2)
_cell_length_c                   22.8310(2)
_cell_measurement_reflns_used    92194
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     7976.18(11)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' \f and \w scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148657
_diffrn_reflns_theta_full        27.480
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.566
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.796
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             4660
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.10
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1311
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.022840
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.658 0.0925 0.476
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0452
_refine_ls_wR_factor_gt          0.0287
_refine_ls_wR_factor_ref         0.0287
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                8879
_reflns_number_total             18243
_reflns_threshold_expression     I>3.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.14
_oxford_diffrn_Wilson_scale      660.28
_oxford_refine_ls_scale          0.05751(4)
_oxford_structure_analysis_title '2231446 ben0601'
_cod_data_source_file            b906769h.txt
_cod_data_source_block           ben0601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7002182