Structural, 197Au Mössbauer and solid state 31P CP/MAS NMR studies on bis (cis-bis(diphenylphosphino)ethylene) gold(i) complexes [Au(dppey)2]X for X = PF6, I
Healy, Peter C.; Loughrey, Bradley T.; Bowmaker, Graham A.; Hanna, John V.; Dalton Transactions  (2008) 3723–3728; doi:10.1039/b802496k

data_7004083
_publ_section_title
;
 Structural, 197Au M\"ossbauer and solid state 31P CP/MAS NMR studies
 on bis (cis-bis(diphenylphosphino)ethylene) gold(i) complexes
 [Au(dppey)2]X for X = PF6, I
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3723
_journal_page_last               3728
_journal_paper_doi               10.1039/b802496k
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C52 H44 Au P4, I'
_chemical_formula_sum            'C52 H44 Au I P4'
_chemical_formula_weight         1116.62
_chemical_name_common
'bis(cis-bis(diphenylphosphino)ethene)gold(i) iodide'
_chemical_name_systematic
;
bis(cis-bis(diphenylphosphino)ethene)gold(I) iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.854(8)
_cell_length_b                   19.537(4)
_cell_length_c                   12.569(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(1)
_cell_measurement_theta_max      15.2
_cell_measurement_theta_min      12.5
_cell_volume                     4597(3)
_computing_cell_refinement       'MSC/AFC7 Diffractometer Control (MSC, 1999)'
_computing_data_collection       'MSC/AFC7 Diffractometer Control (MSC, 1999)'
_computing_data_reduction        'teXsan for Windows (MSC, 2001)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material
'teXsan for Windows (MSC, 2001); PLATON (Spek, 2003)'
_computing_structure_refinement
'teXsan for Windows (MSC, 2001); SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'teXsan for Windows (MSC, 2001)'
_diffrn_ambient_temperature      295(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10074
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        3.05
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.046
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4734
_reflns_number_total             8094
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b802496k.txt
_cod_data_source_block           928ph58_H912_[Au(dppey)2]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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004083