#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005741.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005741
loop_
_publ_author_name
'Humphreys, Anthony S.'
'Filipovska, Aleksandra'
'Berners-Price, Susan J'
'Koutsantonis, George A.'
'Skelton, Brian W.'
'White, Allan H.'
_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         'C23 H22 Au2 Cl2 N4 P2'
_chemical_formula_sum            'C23 H22 Au2 Cl2 N4 P2'
_chemical_formula_weight         881.22
_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_date             2007-03-11T17:13:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.62(4)
_cell_angle_beta                 103.85(3)
_cell_angle_gamma                92.06(3)
_cell_formula_units_Z            2
_cell_length_a                   9.189(6)
_cell_length_b                   11.499(7)
_cell_length_c                   12.259(8)
_cell_measurement_reflns_used    5563
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.2
_cell_measurement_theta_min      1.8
_cell_volume                     1249.3(14)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5594
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38163
_diffrn_reflns_theta_full        24.5
_diffrn_reflns_theta_max         27.36
_diffrn_reflns_theta_min         1.8
_exptl_absorpt_coefficient_mu    6.584
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             820
_exptl_crystal_size_max          .07
_exptl_crystal_size_mid          .05
_exptl_crystal_size_min          .04
_refine_diff_density_max         13.572
_refine_diff_density_min         -4.78
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0525
_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/[σ²(Fo²)+(0.0336P)²+29.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                9123
_reflns_number_total             9718
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b705008a.txt
_cod_data_source_block           gk140
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_database_code               7005741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 1.01211(3) 0.32128(2) 0.48570(2) 0.01908(7) Uani 1 1 d . . .
Au2 Au 0.47365(3) 0.34290(2) -0.00201(2) 0.01977(7) Uani 1 1 d . . .
Cl1 Cl 1.2096(2) 0.41937(17) 0.61563(16) 0.0260(3) Uani 1 1 d . . .
Cl2 Cl 0.2435(2) 0.35315(17) 0.0328(2) 0.0313(4) Uani 1 1 d . . .
P1 P 0.8189(2) 0.22691(16) 0.36072(16) 0.0201(3) Uani 1 1 d . . .
C111 C 0.6537(10) 0.2130(7) 0.4146(7) 0.0263(14) Uani 1 1 d . . .
N112 N 0.6790(10) 0.1593(7) 0.5093(7) 0.0329(15) Uani 1 1 d . . .
C113 C 0.5638(13) 0.1447(9) 0.5553(10) 0.040(2) Uani 1 1 d . . .
H113 H 0.5793 0.1079 0.6228 0.048 Uiso 1 1 calc R . .
C114 C 0.4217(13) 0.1807(10) 0.5094(11) 0.044(2) Uani 1 1 d . . .
H114 H 0.3412 0.1671 0.5437 0.052 Uiso 1 1 calc R . .
C115 C 0.4006(13) 0.2355(11) 0.4146(11) 0.046(3) Uani 1 1 d . . .
H115 H 0.3043 0.2616 0.3826 0.056 Uiso 1 1 calc R . .
C116 C 0.5176(10) 0.2541(9) 0.3632(8) 0.0335(18) Uani 1 1 d . . .
H116 H 0.5047 0.2928 0.2969 0.04 Uiso 1 1 calc R . .
C121 C 0.8469(9) 0.0752(7) 0.3175(6) 0.0222(12) Uani 1 1 d . . .
N122 N 0.7311(9) 0.0222(7) 0.2375(8) 0.039(2) Uani 1 1 d . . .
C123 C 0.7412(11) -0.0906(9) 0.2040(10) 0.039(2) Uani 1 1 d . . .
H123 H 0.6608 -0.1295 0.147 0.046 Uiso 1 1 calc R . .
C124 C 0.8623(11) -0.1532(7) 0.2480(8) 0.0311(17) Uani 1 1 d . . .
H124 H 0.8631 -0.2341 0.2237 0.037 Uiso 1 1 calc R . .
C125 C 0.9812(11) -0.0976(8) 0.3269(8) 0.0322(17) Uani 1 1 d . . .
H125 H 1.0673 -0.1384 0.3568 0.039 Uiso 1 1 calc R . .
C126 C 0.9734(10) 0.0206(7) 0.3626(6) 0.0255(14) Uani 1 1 d . . .
H126 H 1.0544 0.0621 0.4172 0.031 Uiso 1 1 calc R . .
C1 C 0.7635(9) 0.2911(7) 0.2295(6) 0.0230(13) Uani 1 1 d . . .
H1A H 0.68 0.2417 0.1776 0.028 Uiso 1 1 calc R . .
H1B H 0.7263 0.3694 0.2445 0.028 Uiso 1 1 calc R . .
C2 C 0.8923(9) 0.3032(7) 0.1727(6) 0.0242(13) Uani 1 1 d . . .
H2A H 0.9175 0.224 0.1463 0.029 Uiso 1 1 calc R . .
H2B H 0.9816 0.34 0.2294 0.029 Uiso 1 1 calc R . .
C3 C 0.8589(8) 0.3761(7) 0.0716(6) 0.0229(13) Uani 1 1 d . . .
H3A H 0.9473 0.3784 0.0388 0.028 Uiso 1 1 calc R . .
H3B H 0.8431 0.4574 0.099 0.028 Uiso 1 1 calc R . .
P2 P 0.6952(2) 0.31873(16) -0.03803(15) 0.0176(3) Uani 1 1 d . . .
C211 C 0.7154(9) 0.3777(6) -0.1657(6) 0.0223(13) Uani 1 1 d . . .
N212 N 0.8531(8) 0.3851(6) -0.1803(6) 0.0250(12) Uani 1 1 d . . .
C213 C 0.8696(10) 0.4238(8) -0.2754(8) 0.0300(16) Uani 1 1 d . . .
H213 H 0.9678 0.4297 -0.2875 0.036 Uiso 1 1 calc R . .
C214 C 0.7511(12) 0.4562(8) -0.3580(8) 0.0327(18) Uani 1 1 d . . .
H214 H 0.7679 0.484 -0.4247 0.039 Uiso 1 1 calc R . .
C215 C 0.6112(11) 0.4473(8) -0.3414(7) 0.0306(17) Uani 1 1 d . . .
H215 H 0.5282 0.4684 -0.397 0.037 Uiso 1 1 calc R . .
C216 C 0.5884(9) 0.4073(7) -0.2433(7) 0.0253(14) Uani 1 1 d . . .
H216 H 0.4911 0.4004 -0.2296 0.03 Uiso 1 1 calc R . .
C221 C 0.7271(9) 0.1650(7) -0.0678(7) 0.0240(13) Uani 1 1 d . . .
N222 N 0.6181(9) 0.0900(7) -0.0638(10) 0.043(2) Uani 1 1 d . . .
C223 C 0.6377(12) -0.0248(9) -0.0887(13) 0.050(3) Uani 1 1 d . . .
H223 H 0.5594 -0.08 -0.0864 0.06 Uiso 1 1 calc R . .
C224 C 0.7592(16) -0.0654(8) -0.1164(10) 0.045(3) Uani 1 1 d . . .
H224 H 0.7654 -0.1468 -0.1359 0.054 Uiso 1 1 calc R . .
C225 C 0.8769(16) 0.0142(9) -0.1160(11) 0.046(3) Uani 1 1 d . . .
H225 H 0.9672 -0.0116 -0.1324 0.056 Uiso 1 1 calc R . .
C226 C 0.8587(13) 0.1325(8) -0.0910(10) 0.039(2) Uani 1 1 d . . .
H226 H 0.9365 0.1895 -0.0901 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -0.7638 5.9978 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0998 0.0984 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.003 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0667 0.058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Au1 Cl1 179.38(8) . . ?
P2 Au2 Cl2 175.77(7) . . ?
C111 P1 C1 106.9(4) . . ?
C111 P1 C121 102.0(4) . . ?
C1 P1 C121 104.3(4) . . ?
C111 P1 Au1 113.0(3) . . ?
C1 P1 Au1 114.6(3) . . ?
C121 P1 Au1 114.9(3) . . ?
N112 C111 C116 124.6(9) . . ?
N112 C111 P1 112.4(6) . . ?
C116 C111 P1 123.0(7) . . ?
C113 N112 C111 116.9(9) . . ?
N112 C113 C114 123.2(11) . . ?
N112 C113 H113 118.4 . . ?
C114 C113 H113 118.4 . . ?
C115 C114 C113 118.4(10) . . ?
C115 C114 H114 120.8 . . ?
C113 C114 H114 120.8 . . ?
C114 C115 C116 121.0(10) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C111 C116 C115 116.0(10) . . ?
C111 C116 H116 122 . . ?
C115 C116 H116 122 . . ?
N122 C121 C126 123.4(7) . . ?
N122 C121 P1 113.5(6) . . ?
C126 C121 P1 123.1(6) . . ?
C123 N122 C121 117.0(8) . . ?
N122 C123 C124 123.3(9) . . ?
N122 C123 H123 118.4 . . ?
C124 C123 H123 118.4 . . ?
C125 C124 C123 119.2(8) . . ?
C125 C124 H124 120.4 . . ?
C123 C124 H124 120.4 . . ?
C124 C125 C126 118.5(8) . . ?
C124 C125 H125 120.8 . . ?
C126 C125 H125 120.8 . . ?
C121 C126 C125 118.5(8) . . ?
C121 C126 H126 120.7 . . ?
C125 C126 H126 120.7 . . ?
C2 C1 P1 112.1(5) . . ?
C2 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 C3 114.1(6) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C2 C3 P2 113.2(5) . . ?
C2 C3 H3A 108.9 . . ?
P2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
P2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C211 P2 C3 105.9(4) . . ?
C211 P2 C221 102.1(4) . . ?
C3 P2 C221 104.6(4) . . ?
C211 P2 Au2 113.7(3) . . ?
C3 P2 Au2 117.1(3) . . ?
C221 P2 Au2 112.0(3) . . ?
N212 C211 C216 124.3(7) . . ?
N212 C211 P2 116.0(6) . . ?
C216 C211 P2 119.6(6) . . ?
C211 N212 C213 117.0(7) . . ?
N212 C213 C214 123.5(8) . . ?
N212 C213 H213 118.2 . . ?
C214 C213 H213 118.2 . . ?
C215 C214 C213 118.4(8) . . ?
C215 C214 H214 120.8 . . ?
C213 C214 H214 120.8 . . ?
C214 C215 C216 120.2(8) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C215 C216 C211 116.6(8) . . ?
C215 C216 H216 121.7 . . ?
C211 C216 H216 121.7 . . ?
N222 C221 C226 123.4(8) . . ?
N222 C221 P2 116.0(7) . . ?
C226 C221 P2 120.6(7) . . ?
C221 N222 C223 117.0(9) . . ?
C224 C223 N222 124.4(10) . . ?
C224 C223 H223 117.8 . . ?
N222 C223 H223 117.8 . . ?
C223 C224 C225 118.3(9) . . ?
C223 C224 H224 120.8 . . ?
C225 C224 H224 120.8 . . ?
C226 C225 C224 118.1(11) . . ?
C226 C225 H225 120.9 . . ?
C224 C225 H225 120.9 . . ?
C221 C226 C225 118.7(10) . . ?
C221 C226 H226 120.7 . . ?
C225 C226 H226 120.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 P1 2.216(2) . ?
Au1 Cl1 2.285(2) . ?
Au2 P2 2.205(2) . ?
Au2 Cl2 2.260(2) . ?
P1 C111 1.802(10) . ?
P1 C1 1.806(7) . ?
P1 C121 1.819(8) . ?
C111 N112 1.344(12) . ?
C111 C116 1.381(12) . ?
N112 C113 1.326(13) . ?
C113 C114 1.387(17) . ?
C113 H113 0.95 . ?
C114 C115 1.353(19) . ?
C114 H114 0.95 . ?
C115 C116 1.389(16) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 N122 1.343(10) . ?
C121 C126 1.365(11) . ?
N122 C123 1.334(12) . ?
C123 C124 1.376(14) . ?
C123 H123 0.95 . ?
C124 C125 1.363(14) . ?
C124 H124 0.95 . ?
C125 C126 1.397(12) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C1 C2 1.519(12) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.540(10) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 P2 1.814(7) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
P2 C211 1.811(8) . ?
P2 C221 1.819(8) . ?
C211 N212 1.321(11) . ?
C211 C216 1.394(11) . ?
N212 C213 1.327(11) . ?
C213 C214 1.388(14) . ?
C213 H213 0.95 . ?
C214 C215 1.350(14) . ?
C214 H214 0.95 . ?
C215 C216 1.387(11) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 N222 1.311(11) . ?
C221 C226 1.364(13) . ?
N222 C223 1.354(13) . ?
C223 C224 1.329(18) . ?
C223 H223 0.95 . ?
C224 C225 1.390(18) . ?
C224 H224 0.95 . ?
C225 C226 1.390(14) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
