Gold(I) halide complexes of bis(diphenylphosphine)diphenyl ether ligands: a balance of ligand strain and non-covalent interactions.
Partyka, David V.; Updegraff, 3rd, James B; Zeller, Matthias; Hunter, Allen D.; Gray, Thomas G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5388–5397; doi:10.1039/b920717a

data_7024736
_publ_section_title
;
 Gold(I) halide complexes of bis(diphenylphosphine)diphenyl ether ligands:
 a balance of ligand strain and non-covalent interactions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5388
_journal_page_last               5397
_journal_paper_doi               10.1039/b920717a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C39 H32 Au2 I2 O3 P2'
_chemical_formula_weight         1258.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.031(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.604(4)
_cell_length_b                   18.383(7)
_cell_length_c                   19.367(7)
_cell_measurement_reflns_used    5432
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      30.63
_cell_measurement_theta_min      2.28
_cell_volume                     3761(2)
_computing_cell_refinement       'Apex2 v2008.2-4 '
_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-4 '
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution    'SHELXTL 6.14 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2373
_diffrn_reflns_av_sigmaI/netI    0.2596
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31171
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.556
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.2980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.744
_refine_diff_density_min         -4.857
_refine_diff_density_rms         0.671
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9251
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.2674
_refine_ls_R_factor_gt           0.1546
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1302P)^2^+868.7471P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3748
_refine_ls_wR_factor_ref         0.4358
_reflns_number_gt                4305
_reflns_number_total             9251
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b920717a.txt
_cod_data_source_block           08mz222_0m
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3761(3)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7024736