#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/41/7054149.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_7054149
loop_
_publ_author_name
'Al-Jaroudi, Said S.'
'Monim-ul-Mehboob, M.'
'Altaf, Muhammad'
'Fettouhi, Mohammed'
'Wazeer, Mohammed I. M.'
'Altuwaijri, Saleh'
'Isab, Anvarhusein A.'
_publ_section_title
;
 Synthesis, spectroscopic characterization, X-ray structure and
 electrochemistry of new bis(1,2-diaminocyclohexane)gold(iii) chloride
 compounds and their anticancer activities against PC3 and SGC7901 cancer
 cell lines
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3199
_journal_paper_doi               10.1039/c3nj01624b
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C12 H28 Au N4 3+, 3(Cl 1-), 3(H2 O)'
_chemical_formula_sum            'C12 H34 Au Cl3 N4 O3'
_chemical_formula_weight         585.75
_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                103.0960(10)
_cell_angle_beta                 91.0410(10)
_cell_angle_gamma                104.1190(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5342(3)
_cell_length_b                   11.7086(5)
_cell_length_c                   12.0149(5)
_cell_measurement_reflns_used    13644
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.75
_cell_volume                     998.11(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13644
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    7.789
_exptl_absorpt_correction_T_max  0.2463
_exptl_absorpt_correction_T_min  0.1384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.0105(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0160
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.4485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                4175
_reflns_number_total             4932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01624b2.cif
_cod_data_source_block           compound
_cod_depositor_comments
'Adding full bibliography for 7054149--7054150.cif.'
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7054149
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
Au1 Au 0.5000 1.0000 0.5000 0.01967(4) Uani 1 2 d S
Au2 Au 0.0000 0.0000 0.0000 0.02091(5) Uani 1 2 d S
N1 N 0.2708(3) 0.90163(16) 0.55456(16) 0.0260(4) Uani 1 1 d .
H1A H 0.2986 0.8868 0.6222 0.031 Uiso 1 1 calc R
H1B H 0.1853 0.9442 0.5648 0.031 Uiso 1 1 calc R
N2 N 0.4690(3) 0.84799(16) 0.37218(15) 0.0273(4) Uani 1 1 d .
H2A H 0.4131 0.8565 0.3088 0.033 Uiso 1 1 calc R
H2B H 0.5796 0.8354 0.3551 0.033 Uiso 1 1 calc R
N3 N 0.2201(3) 0.06302(16) 0.11773(16) 0.0268(4) Uani 1 1 d .
H3A H 0.1856 0.0509 0.1863 0.032 Uiso 1 1 calc R
H3B H 0.3064 0.0229 0.0962 0.032 Uiso 1 1 calc R
N4 N 0.1236(3) 0.14579(17) -0.06065(16) 0.0290(4) Uani 1 1 d .
H4A H 0.1417 0.1208 -0.1351 0.035 Uiso 1 1 calc R
H4B H 0.0493 0.1961 -0.0555 0.035 Uiso 1 1 calc R
C1 C 0.1959(3) 0.7837(2) 0.4675(2) 0.0273(5) Uani 1 1 d .
H1 H 0.1200 0.7990 0.4082 0.033 Uiso 1 1 calc R
C2 C 0.3554(3) 0.74251(19) 0.41160(19) 0.0272(5) Uani 1 1 d .
H2 H 0.3066 0.6762 0.3441 0.033 Uiso 1 1 calc R
C3 C 0.4671(4) 0.6979(2) 0.4902(2) 0.0405(6) Uani 1 1 d .
H3C H 0.5275 0.7646 0.5536 0.049 Uiso 1 1 calc R
H3D H 0.5609 0.6665 0.4486 0.049 Uiso 1 1 calc R
C4 C 0.3406(5) 0.5974(2) 0.5363(3) 0.0502(8) Uani 1 1 d .
H4C H 0.2883 0.5282 0.4733 0.060 Uiso 1 1 calc R
H4D H 0.4117 0.5713 0.5892 0.060 Uiso 1 1 calc R
C5 C 0.1878(5) 0.6426(2) 0.5970(2) 0.0516(8) Uani 1 1 d .
H5A H 0.1078 0.5771 0.6231 0.062 Uiso 1 1 calc R
H5B H 0.2402 0.7072 0.6639 0.062 Uiso 1 1 calc R
C6 C 0.0758(4) 0.6892(2) 0.5201(3) 0.0438(7) Uani 1 1 d .
H6A H -0.0125 0.7243 0.5643 0.053 Uiso 1 1 calc R
H6B H 0.0082 0.6219 0.4595 0.053 Uiso 1 1 calc R
C7 C 0.2969(3) 0.19648(19) 0.12651(19) 0.0264(4) Uani 1 1 d .
H7 H 0.4219 0.2212 0.1633 0.032 Uiso 1 1 calc R
C8 C 0.1804(4) 0.2692(2) 0.1993(2) 0.0328(5) Uani 1 1 d .
H8A H 0.1899 0.2611 0.2776 0.039 Uiso 1 1 calc R
H8B H 0.0527 0.2378 0.1700 0.039 Uiso 1 1 calc R
C9 C 0.2454(4) 0.4031(2) 0.1969(2) 0.0388(6) Uani 1 1 d .
H9A H 0.1686 0.4483 0.2421 0.047 Uiso 1 1 calc R
H9B H 0.3705 0.4355 0.2310 0.047 Uiso 1 1 calc R
C10 C 0.2373(4) 0.4188(2) 0.0756(2) 0.0360(5) Uani 1 1 d .
H10A H 0.2816 0.5040 0.0762 0.043 Uiso 1 1 calc R
H10B H 0.1111 0.3914 0.0431 0.043 Uiso 1 1 calc R
C11 C 0.3532(3) 0.3471(2) 0.0020(2) 0.0329(5) Uani 1 1 d .
H11A H 0.4816 0.3830 0.0281 0.040 Uiso 1 1 calc R
H11B H 0.3369 0.3528 -0.0766 0.040 Uiso 1 1 calc R
C12 C 0.3054(3) 0.2135(2) 0.0053(2) 0.0266(5) Uani 1 1 d .
H12 H 0.4008 0.1775 -0.0308 0.032 Uiso 1 1 calc R
Cl1 Cl 0.33691(9) 0.93287(6) 0.82702(6) 0.04172(15) Uani 1 1 d .
Cl2 Cl 0.87202(9) 0.96215(6) 0.62821(5) 0.03927(14) Uani 1 1 d .
Cl3 Cl 0.21945(10) 0.76522(6) 0.13499(6) 0.04285(15) Uani 1 1 d .
O1 O 0.7982(3) 0.8083(2) 0.29385(18) 0.0471(5) Uani 1 1 d D
O2 O 0.9014(4) 0.5897(2) 0.2324(2) 0.0581(6) Uani 1 1 d D
O3 O 0.2361(3) 0.6587(2) 0.87452(19) 0.0509(5) Uani 1 1 d D
H1W H 0.811(5) 0.7389(19) 0.286(3) 0.052(10) Uiso 1 1 d D
H2W H 0.897(4) 0.862(3) 0.322(3) 0.095(15) Uiso 1 1 d D
H3W H 0.984(5) 0.615(4) 0.190(3) 0.092(15) Uiso 1 1 d D
H4W H 0.855(5) 0.5210(19) 0.195(3) 0.060(11) Uiso 1 1 d D
H5W H 0.273(5) 0.720(3) 0.851(3) 0.077(14) Uiso 1 1 d D
H6W H 0.238(5) 0.685(3) 0.9453(16) 0.066(11) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
N2 Au1 N2 180.00(13) . 2_676
N2 Au1 N1 83.77(7) . .
N2 Au1 N1 96.23(7) 2_676 .
N2 Au1 N1 96.23(7) . 2_676
N2 Au1 N1 83.77(7) 2_676 2_676
N1 Au1 N1 180.0 . 2_676
N4 Au2 N4 180.00(14) . 2
N4 Au2 N3 96.78(7) . 2
N4 Au2 N3 83.22(7) 2 2
N4 Au2 N3 83.22(7) . .
N4 Au2 N3 96.78(7) 2 .
N3 Au2 N3 180.00(9) 2 .
C1 N1 Au1 109.95(13) . .
C1 N1 H1A 109.7 . .
Au1 N1 H1A 109.7 . .
C1 N1 H1B 109.7 . .
Au1 N1 H1B 109.7 . .
H1A N1 H1B 108.2 . .
C2 N2 Au1 108.53(13) . .
C2 N2 H2A 110.0 . .
Au1 N2 H2A 110.0 . .
C2 N2 H2B 110.0 . .
Au1 N2 H2B 110.0 . .
H2A N2 H2B 108.4 . .
C7 N3 Au2 108.82(13) . .
C7 N3 H3A 109.9 . .
Au2 N3 H3A 109.9 . .
C7 N3 H3B 109.9 . .
Au2 N3 H3B 109.9 . .
H3A N3 H3B 108.3 . .
C12 N4 Au2 111.65(13) . .
C12 N4 H4A 109.3 . .
Au2 N4 H4A 109.3 . .
C12 N4 H4B 109.3 . .
Au2 N4 H4B 109.3 . .
H4A N4 H4B 108.0 . .
N1 C1 C6 111.8(2) . .
N1 C1 C2 108.41(18) . .
C6 C1 C2 112.7(2) . .
N1 C1 H1 107.9 . .
C6 C1 H1 107.9 . .
C2 C1 H1 107.9 . .
N2 C2 C3 111.88(19) . .
N2 C2 C1 106.59(17) . .
C3 C2 C1 113.0(2) . .
N2 C2 H2 108.4 . .
C3 C2 H2 108.4 . .
C1 C2 H2 108.4 . .
C2 C3 C4 109.6(2) . .
C2 C3 H3C 109.7 . .
C4 C3 H3C 109.7 . .
C2 C3 H3D 109.7 . .
C4 C3 H3D 109.7 . .
H3C C3 H3D 108.2 . .
C5 C4 C3 110.7(2) . .
C5 C4 H4C 109.5 . .
C3 C4 H4C 109.5 . .
C5 C4 H4D 109.5 . .
C3 C4 H4D 109.5 . .
H4C C4 H4D 108.1 . .
C6 C5 C4 112.1(2) . .
C6 C5 H5A 109.2 . .
C4 C5 H5A 109.2 . .
C6 C5 H5B 109.2 . .
C4 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
C5 C6 C1 111.7(2) . .
C5 C6 H6A 109.3 . .
C1 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
C1 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
N3 C7 C12 107.04(18) . .
N3 C7 C8 110.20(18) . .
C12 C7 C8 113.35(18) . .
N3 C7 H7 108.7 . .
C12 C7 H7 108.7 . .
C8 C7 H7 108.7 . .
C7 C8 C9 110.1(2) . .
C7 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.2 . .
C10 C9 C8 111.1(2) . .
C10 C9 H9A 109.4 . .
C8 C9 H9A 109.4 . .
C10 C9 H9B 109.4 . .
C8 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
C9 C10 C11 110.7(2) . .
C9 C10 H10A 109.5 . .
C11 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C11 C10 H10B 109.5 . .
H10A C10 H10B 108.1 . .
C10 C11 C12 113.2(2) . .
C10 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
C10 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.8 . .
N4 C12 C7 108.51(18) . .
N4 C12 C11 111.22(19) . .
C7 C12 C11 112.3(2) . .
N4 C12 H12 108.2 . .
C7 C12 H12 108.2 . .
C11 C12 H12 108.2 . .
H1W O1 H2W 112(4) . .
H3W O2 H4W 102(4) . .
H5W O3 H6W 104(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 N2 2.0314(17) .
Au1 N2 2.0314(17) 2_676
Au1 N1 2.0375(18) .
Au1 N1 2.0375(18) 2_676
Au2 N4 2.0309(18) .
Au2 N4 2.0309(18) 2
Au2 N3 2.0346(18) 2
Au2 N3 2.0346(18) .
N1 C1 1.505(3) .
N1 H1A 0.9000 .
N1 H1B 0.9000 .
N2 C2 1.499(3) .
N2 H2A 0.9000 .
N2 H2B 0.9000 .
N3 C7 1.507(3) .
N3 H3A 0.9000 .
N3 H3B 0.9000 .
N4 C12 1.509(3) .
N4 H4A 0.9000 .
N4 H4B 0.9000 .
C1 C6 1.513(3) .
C1 C2 1.514(3) .
C1 H1 0.9800 .
C2 C3 1.511(3) .
C2 H2 0.9800 .
C3 C4 1.538(4) .
C3 H3C 0.9700 .
C3 H3D 0.9700 .
C4 C5 1.513(4) .
C4 H4C 0.9700 .
C4 H4D 0.9700 .
C5 C6 1.513(4) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.515(3) .
C7 C8 1.521(3) .
C7 H7 0.9800 .
C8 C9 1.531(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.512(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.516(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.526(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9800 .
O1 H1W 0.825(18) .
O1 H2W 0.853(19) .
O2 H3W 0.846(19) .
O2 H4W 0.815(18) .
O3 H5W 0.818(19) .
O3 H6W 0.834(18) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl2 0.90 2.54 3.341(2) 149.2 1_455
N3 H3A Cl2 0.90 2.31 3.205(2) 173.2 2_666
N4 H4A O1 0.90 2.26 3.012(3) 141.2 2_665
N4 H4B Cl3 0.90 2.41 3.196(2) 146.6 2_565
O1 H2W Cl2 0.853(19) 2.30(2) 3.129(2) 164(4) 2_776
O2 H3W Cl3 0.846(19) 2.40(3) 3.182(3) 154(4) 1_655
O2 H4W O3 0.815(18) 2.02(2) 2.823(3) 169(3) 2_666
O3 H6W Cl3 0.834(18) 2.282(19) 3.113(2) 174(3) 1_556
N1 H1A Cl1 0.90 2.39 3.226(2) 153.9 .
N2 H2A Cl3 0.90 2.40 3.203(2) 149.0 .
N2 H2B O1 0.90 1.88 2.775(3) 170.4 .
O1 H1W O2 0.825(18) 2.01(2) 2.799(3) 161(3) .
O3 H5W Cl1 0.818(19) 2.50(2) 3.296(3) 163(4) .
