#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002111.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_7002111
loop_
_publ_author_name
'Gaillard, Sylvain'
'Bantreil, Xavier'
'Slawin, Alexandra M. Z.'
'Nolan, Steven P.'
_publ_section_title
;
 Synthesis and characterization of IPrMe-containing silver(I), gold(I)
 and gold(III) complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6967
_journal_paper_doi               10.1039/b907109a
_journal_year                    2009
_chemical_formula_moiety
'(C29 H40 Au Cl3 N2)0.5,(C29 H39 Au Cl4 N2)0.5'
_chemical_formula_sum            'C29 H39.5 Au Cl3.5 N2'
_chemical_formula_weight         737.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.881(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.4271(19)
_cell_length_b                   17.845(3)
_cell_length_c                   9.7182(18)
_cell_measurement_reflns_used    5554
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.6563
_cell_measurement_theta_min      2.2825
_cell_volume                     1527.5(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω and φ 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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9841
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0600
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         2.703
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+2.3152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                2562
_reflns_number_total             2880
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907109a.txt
_cod_data_source_block           5and6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_original_formula_sum        'C29 H39.50 Au Cl3.50 N2'
_cod_database_code               7002111
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.53372(4) 0.2500 0.08207(4) 0.02629(19) Uani 1 2 d S . .
Cl1 Cl 0.3537(3) 0.2500 0.1927(3) 0.0441(7) Uani 1 2 d S . .
Cl2 Cl 0.7216(3) 0.2500 0.3080(3) 0.0456(7) Uani 1 2 d S . .
Cl3 Cl 0.3472(3) 0.2500 -0.1401(3) 0.0571(9) Uani 1 2 d S . .
C1 C 0.6978(9) 0.2500 -0.0061(8) 0.0151(18) Uani 1 2 d S . .
N2 N 0.7671(5) 0.3110(3) -0.0346(5) 0.0201(11) Uani 1 1 d . . .
C3 C 0.8876(7) 0.2876(4) -0.0761(7) 0.0248(15) Uani 1 1 d . . .
C4 C 0.7214(7) 0.3878(4) -0.0369(6) 0.0207(14) Uani 1 1 d . . .
C5 C 0.6154(7) 0.4161(4) -0.1686(7) 0.0259(15) Uani 1 1 d . . .
C6 C 0.5796(7) 0.4927(4) -0.1724(7) 0.0297(16) Uani 1 1 d . . .
H6A H 0.5086 0.5137 -0.2596 0.036 Uiso 1 1 calc R . .
C7 C 0.6449(8) 0.5370(4) -0.0535(8) 0.0346(17) Uani 1 1 d . . .
H7A H 0.6186 0.5886 -0.0583 0.041 Uiso 1 1 calc R . .
C8 C 0.7493(7) 0.5083(4) 0.0746(7) 0.0306(16) Uani 1 1 d . . .
H8A H 0.7937 0.5405 0.1565 0.037 Uiso 1 1 calc R . .
C9 C 0.7904(7) 0.4333(4) 0.0860(7) 0.0247(15) Uani 1 1 d . . .
C10 C 0.5454(8) 0.3679(4) -0.3065(7) 0.0348(18) Uani 1 1 d . . .
H10A H 0.5600 0.3140 -0.2767 0.042 Uiso 1 1 calc R . .
C11 C 0.6257(12) 0.3828(7) -0.4180(9) 0.081(4) Uani 1 1 d . . .
H11A H 0.5800 0.3513 -0.5053 0.122 Uiso 1 1 calc R . .
H11B H 0.7339 0.3708 -0.3721 0.122 Uiso 1 1 calc R . .
H11C H 0.6140 0.4357 -0.4470 0.122 Uiso 1 1 calc R . .
C12 C 0.3786(10) 0.3819(6) -0.3825(10) 0.068(3) Uani 1 1 d . . .
H12A H 0.3257 0.3720 -0.3140 0.102 Uiso 1 1 calc R . .
H12B H 0.3388 0.3487 -0.4680 0.102 Uiso 1 1 calc R . .
H12C H 0.3623 0.4342 -0.4152 0.102 Uiso 1 1 calc R . .
C13 C 0.9110(8) 0.4051(4) 0.2249(7) 0.0368(18) Uani 1 1 d . . .
H13A H 0.9185 0.3495 0.2180 0.044 Uiso 1 1 calc R . .
C14 C 1.0688(9) 0.4403(6) 0.2441(9) 0.064(3) Uani 1 1 d . . .
H14A H 1.0958 0.4279 0.1583 0.095 Uiso 1 1 calc R . .
H14B H 1.1460 0.4201 0.3333 0.095 Uiso 1 1 calc R . .
H14C H 1.0635 0.4948 0.2528 0.095 Uiso 1 1 calc R . .
C15 C 0.8741(11) 0.4241(5) 0.3633(8) 0.060(3) Uani 1 1 d . . .
H15A H 0.7767 0.4013 0.3550 0.090 Uiso 1 1 calc R . .
H15B H 0.8677 0.4786 0.3721 0.090 Uiso 1 1 calc R . .
H15C H 0.9543 0.4043 0.4508 0.090 Uiso 1 1 calc R . .
C16 C 0.9942(8) 0.3401(4) -0.1108(8) 0.0369(17) Uani 1 1 d . . .
H16A H 1.0992 0.3315 -0.0419 0.044 Uiso 1 1 calc R . .
H16B H 0.9662 0.3926 -0.0995 0.044 Uiso 1 1 calc R . .
Cl4 Cl 0.9832(9) 0.3240(5) -0.2976(9) 0.053(2) Uiso 0.25 1 d P . .
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'
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
_geom_angle_publ_flag
C1 Au1 Cl3 92.7(2) . . ?
C1 Au1 Cl2 87.7(2) . . ?
Cl3 Au1 Cl2 179.60(9) . . ?
C1 Au1 Cl1 177.6(2) . . ?
Cl3 Au1 Cl1 89.66(10) . . ?
Cl2 Au1 Cl1 89.94(10) . . ?
N2 C1 N2 107.7(7) 4_565 . ?
N2 C1 Au1 126.0(4) 4_565 . ?
N2 C1 Au1 126.0(4) . . ?
C1 N2 C3 108.7(5) . . ?
C1 N2 C4 127.6(5) . . ?
C3 N2 C4 123.4(5) . . ?
C3 C3 N2 107.4(3) 4_565 . ?
C3 C3 C16 128.7(4) 4_565 . ?
N2 C3 C16 123.9(6) . . ?
C9 C4 C5 122.2(6) . . ?
C9 C4 N2 119.7(5) . . ?
C5 C4 N2 118.0(5) . . ?
C6 C5 C4 117.3(6) . . ?
C6 C5 C10 119.9(6) . . ?
C4 C5 C10 122.7(6) . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
C6 C7 C8 120.9(7) . . ?
C6 C7 H7A 119.5 . . ?
C8 C7 H7A 119.5 . . ?
C7 C8 C9 121.3(6) . . ?
C7 C8 H8A 119.3 . . ?
C9 C8 H8A 119.3 . . ?
C8 C9 C4 117.4(6) . . ?
C8 C9 C13 119.6(6) . . ?
C4 C9 C13 123.0(6) . . ?
C12 C10 C5 112.8(7) . . ?
C12 C10 C11 108.3(6) . . ?
C5 C10 C11 110.5(6) . . ?
C12 C10 H10A 108.4 . . ?
C5 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C15 112.0(7) . . ?
C9 C13 C14 110.8(6) . . ?
C15 C13 C14 108.0(6) . . ?
C9 C13 H13A 108.6 . . ?
C15 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C16 Cl4 108.9(6) . . ?
C3 C16 H16A 109.9 . . ?
Cl4 C16 H16A 109.9 . . ?
C3 C16 H16B 109.9 . . ?
Cl4 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
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 C1 2.018(9) . ?
Au1 Cl3 2.247(3) . ?
Au1 Cl2 2.277(3) . ?
Au1 Cl1 2.311(3) . ?
C1 N2 1.348(7) 4_565 ?
C1 N2 1.348(7) . ?
N2 C3 1.398(8) . ?
N2 C4 1.435(8) . ?
C3 C3 1.343(13) 4_565 ?
C3 C16 1.496(9) . ?
C4 C9 1.398(9) . ?
C4 C5 1.407(8) . ?
C5 C6 1.405(9) . ?
C5 C10 1.530(9) . ?
C6 C7 1.353(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.381(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.386(9) . ?
C8 H8A 0.9500 . ?
C9 C13 1.507(9) . ?
C10 C12 1.501(11) . ?
C10 C11 1.550(11) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.542(10) . ?
C13 C14 1.563(11) . ?
C13 H13A 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Cl4 1.805(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl3 Au1 C1 N2 -93.2(6) . . . 4_565 ?
Cl2 Au1 C1 N2 86.8(6) . . . 4_565 ?
Cl1 Au1 C1 N2 86.8(6) . . . 4_565 ?
Cl3 Au1 C1 N2 93.2(6) . . . . ?
Cl2 Au1 C1 N2 -86.8(6) . . . . ?
Cl1 Au1 C1 N2 -86.8(6) . . . . ?
N2 C1 N2 C3 -2.5(8) 4_565 . . . ?
Au1 C1 N2 C3 172.0(5) . . . . ?
N2 C1 N2 C4 172.0(4) 4_565 . . . ?
Au1 C1 N2 C4 -13.5(9) . . . . ?
C1 N2 C3 C3 1.6(5) . . . 4_565 ?
C4 N2 C3 C3 -173.3(4) . . . 4_565 ?
C1 N2 C3 C16 -177.7(6) . . . . ?
C4 N2 C3 C16 7.5(9) . . . . ?
C1 N2 C4 C9 98.6(8) . . . . ?
C3 N2 C4 C9 -87.5(7) . . . . ?
C1 N2 C4 C5 -86.0(8) . . . . ?
C3 N2 C4 C5 87.9(7) . . . . ?
C9 C4 C5 C6 -0.5(9) . . . . ?
N2 C4 C5 C6 -175.7(6) . . . . ?
C9 C4 C5 C10 176.7(6) . . . . ?
N2 C4 C5 C10 1.5(9) . . . . ?
C4 C5 C6 C7 -0.1(10) . . . . ?
C10 C5 C6 C7 -177.4(6) . . . . ?
C5 C6 C7 C8 0.4(10) . . . . ?
C6 C7 C8 C9 -0.1(10) . . . . ?
C7 C8 C9 C4 -0.4(10) . . . . ?
C7 C8 C9 C13 176.7(6) . . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
N2 C4 C9 C8 175.9(6) . . . . ?
C5 C4 C9 C13 -176.3(6) . . . . ?
N2 C4 C9 C13 -1.1(9) . . . . ?
C6 C5 C10 C12 -44.7(9) . . . . ?
C4 C5 C10 C12 138.1(7) . . . . ?
C6 C5 C10 C11 76.7(9) . . . . ?
C4 C5 C10 C11 -100.4(8) . . . . ?
C8 C9 C13 C15 54.3(9) . . . . ?
C4 C9 C13 C15 -128.8(7) . . . . ?
C8 C9 C13 C14 -66.4(9) . . . . ?
C4 C9 C13 C14 110.5(8) . . . . ?
C3 C3 C16 Cl4 60.6(6) 4_565 . . . ?
N2 C3 C16 Cl4 -120.3(6) . . . . ?
