Aurophilic and hydrogen-bonding interactions in [1-(diphenylphosphino)-4-(diphenylphosphinoyl)butane-κ<i>P</i>^1^]iodogold(I) monohydrate
Michael L. Williams; Deborah L. Slade; Sue E. Boyd; Peter C. Healy; Acta Crystallographica Section E 61 (2005) m30–m32; doi:10.1107/S160053680403137X

data_2204974
_publ_section_title
;Aurophilic and hydrogen-bonding interactions in
 [1-(diphenylphosphino)-4-(diphenylphosphinoyl)butane-\k<i>P</i>^1^]iodogold(I)
 monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m30
_journal_page_last               m32
_journal_paper_doi               10.1107/S160053680403137X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Au I (C28 H28 O P2)], H2 O'
_chemical_formula_moiety         'C28 H28 Au I O P2, H2 O'
_chemical_formula_sum            'C28 H30 Au I O2 P2'
_chemical_formula_weight         784.33
_chemical_name_systematic
;
[1-(diphenylphosphino)-4-(diphenylphosphinoyl)butane-\kP^1^]idodgold(I)
monohydrate
;
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.67(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.57(2)
_cell_length_b                   14.686(7)
_cell_length_c                   11.740(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14.3
_cell_measurement_theta_min      12.6
_cell_volume                     5647(5)
_computing_cell_refinement       'MSC/AFC7 Diffractometer Control Software'
_computing_data_collection
;MSC/AFC7 Diffractometer Control Software  (Molecular Structure Corporation,
1999)
;
_computing_data_reduction
'teXsan for Windows (Molecular Structure Corporation, 1997--2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'teXsan for Windows and PLATON (Spek, 1980--2001)'
_computing_structure_refinement
'teXsan for Windows and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'teXsan for Windows'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5863
_diffrn_reflns_reduction_process
;
?
;
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0.54
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.440
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.858
_refine_ls_extinction_coef       0.00008(2)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl97
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4984
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\S^2^(F~o~^2^)+(0.0368P)^2^+13.2508P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                3672
_reflns_number_total             4984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk6200.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204974