Gold(I) chloride adducts of 1,3-bis(di-2-pyridylphosphino)propane: synthesis, structural studies and antitumour activity.
Humphreys, Anthony S.; Filipovska, Aleksandra; Berners-Price, Susan J; Koutsantonis, George A.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2007) 4943–4950; doi:10.1039/b705008a

data_7005739
_publ_section_title
;
 Gold(I) chloride adducts of 1,3-bis(di-2-pyridylphosphino)propane:
 synthesis, structural studies and antitumour activity.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4943
_journal_page_last               4950
_journal_paper_doi               10.1039/b705008a
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C46 H44 Au Cl N8 P4, 3.75(H2 O)'
_chemical_formula_sum            'C46 H51.5 Au Cl N8 O3.75 P4'
_chemical_formula_weight         1132.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-03-13T07:39:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.276(2)
_cell_length_b                   18.3940(10)
_cell_length_c                   34.794(3)
_cell_measurement_reflns_used    7945
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.3
_cell_volume                     9776.7(16)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .081
_diffrn_reflns_av_unetI/netI     0.0808
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            155499
_diffrn_reflns_theta_full        32.5
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    3.245
_exptl_absorpt_correction_T_max  .86
_exptl_absorpt_correction_T_min  .62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4556
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         2.836
_refine_diff_density_min         -5.238
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         35424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+17.5936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                23553
_reflns_number_total             35424
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b705008a.txt
_cod_data_source_block           gk127
_cod_original_sg_symbol_Hall     p_2ac_2ab
_cod_original_sg_symbol_H-M      P_21_21_21
_cod_original_formula_sum        'C46 H51.50 Au Cl N8 O3.75 P4'
_cod_database_code               7005739