Bis[μ-bis(diphenylphosphino)hexane-<i>P</i>:<i>P</i>']digold(I) Hexafluoroantimonate Acetonitrile Solvate
Ferguson, G.; Gabe, E. J.; Spalding, T. R.; Kelleher, A.-M.; Acta Crystallographica Section C 52 (1996) 768–770; doi:10.1107/S0108270196000996

data_2004673
_publ_section_title
;
 Bis[\m-bis(diphenylphosphino)hexane-<i>P</i>:<i>P</i>']digold(I)
 Hexafluoroantimonate Acetonitrile Solvate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              768
_journal_page_last               770
_journal_paper_doi               10.1107/S0108270196000996
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Au2 (C30 H32 P2)2] [Sb F6]2 , 1.6C H3 C N'
_chemical_formula_moiety
'(C60 H64 Au2 P4 2+), (Sb F6 1-)2, 1.6(C2 H3 N)'
_chemical_formula_structural
'(((C6 H5)2 P (C H2)6 P (C6 H5)2 )2 Au2 2+), (Sb F6 1-)2, 1.6(C2 H3 N)'
_chemical_formula_sum            'C63.2 H68.8 Au2 F12 N1.6 P4 Sb2'
_chemical_formula_weight         1840.11
_chemical_name_systematic
;
Bis[\m-bis(diphenylphosphino)hexane-P,P']digold(I) hexafluoroantimonate
acetonitrile solvate
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.562(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.264(4)
_cell_length_b                   14.249(4)
_cell_length_c                   22.004(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      20.40
_cell_measurement_theta_min      15.00
_cell_volume                     6967(3)
_computing_cell_refinement       'DIFRAC (Gabe & White, 1993)'
_computing_data_collection
'DIFRAC with profile analysis (Gabe & White, 1993)'
_computing_data_reduction
'DATRD2 NRCVAX94 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics
;NRCVAX94; ORTEPII (Johnson, 1976) in PLATON (Spek, 1995a); PLUTON (Spek,
1995b)
;
_computing_publication_material
'NRCVAX94, SHELXL93 and WordPerfect macro PREPCIF'
_computing_structure_refinement  'NRCVAX94; SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SOLVER NRCVAX94'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.005
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6124
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        '3.5% corrected for by appropriate scaling'
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.127
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type
'4 \y-scans at 10\% steps (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3549
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.144
_refine_ls_hydrogen_treatment
'H atoms riding [SHELXL93 (Sheldrick, 1993) defaults, C-H 0.93--0.97\%A]'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.144
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_obs          0.0372
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0982
_refine_ls_wR_factor_obs         0.0891
_reflns_number_observed          3860
_reflns_number_total             6115
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ab1344.cif
_cod_data_source_block           9584dry
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (53
times).

'_geom_torsion_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0501P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w=1/[\s^2^(Fo^2^)+(0.0501P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6967.(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C63.20 H68.80 Au2 F12 N1.60 P4 Sb2'
_cod_database_code               2004673