Phosphate binding to the [Au(IPr)] moiety: inner vs. outer sphere coordination behaviour.
Gaillard, Sylvain; Rix, Diane; Slawin, Alexandra M. Z.; Lacour, Jérôme; Nolan, Steven P.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8235–8237; doi:10.1039/c2dt30440f

data_7019466
_publ_section_title
;
 Phosphate binding to the [Au(IPr)] moiety: inner vs. outer sphere
 coordination behaviour.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8235
_journal_page_last               8237
_journal_paper_doi               10.1039/c2dt30440f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C44 H38 Au Cl9 N3 O6 P,2(C H2 Cl2)'
_chemical_formula_sum            'C46 H42 Au Cl13 N3 O6 P'
_chemical_formula_weight         1421.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.10(3)
_cell_angle_beta                 68.36(2)
_cell_angle_gamma                81.50(3)
_cell_formula_units_Z            2
_cell_length_a                   13.280(5)
_cell_length_b                   13.599(5)
_cell_length_c                   16.803(5)
_cell_measurement_reflns_used    8786
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.2
_cell_volume                     2759.6(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1414
_diffrn_reflns_av_sigmaI/netI    0.1895
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16903
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.32
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.498
_refine_diff_density_min         -2.608
_refine_diff_density_rms         0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.442
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         9591
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.441
_refine_ls_R_factor_all          0.2107
_refine_ls_R_factor_gt           0.1743
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4154
_refine_ls_wR_factor_ref         0.4632
_reflns_number_gt                6537
_reflns_number_total             9591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30440f.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2759.8(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019466