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_7005740
_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_formula_moiety         'C44 H40 Au N8 P4, Cl, 5(H2 O)'
_chemical_formula_sum            'C44 H50 Au Cl N8 O5 P4'
_chemical_formula_weight         1127.22
_chemical_name_systematic        ?
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-03-12T11:35:18-00:00
_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                   13.4748(9)
_cell_length_b                   13.4748(9)
_cell_length_c                   53.133(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.4
_cell_volume                     9647.4(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  .033
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            12696
_diffrn_reflns_theta_full        37.5
_diffrn_reflns_theta_max         37.51
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.29
_exptl_absorpt_correction_T_max  .79
_exptl_absorpt_correction_T_min  .52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .11
_refine_diff_density_max         2.951
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         12696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+15.4346P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                9829
_reflns_number_total             12696
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b705008a.txt
_cod_data_source_block           gk128
_cod_original_sg_symbol_Hall     -i_4ad
_cod_original_sg_symbol_H-M      I_41/a
_cod_database_code               7005740