#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:05:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179714 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/16/7001668.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_7001668
loop_
_publ_author_name
'Chandrasekaran, P.'
'Mague, Joel T.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Gold(i) complexes of cyclodiphosphazanes cis-{RP(μ-NtBu)}2: structure
 of a novel tetranuclear gold(i) macrocycle,
 [{Au{(o-MeOC6H4O)P(μ-NtBu)}2}4](ClO4)4
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              5478
_journal_page_last               5486
_journal_paper_doi               10.1039/b903075a
_journal_year                    2009
_chemical_formula_sum            'C22 H32 Au Cl N2 O4 P2'
_chemical_formula_weight         682.85
_chemical_name_common
;
Chloro(1,3-di-tert-butyl-2,4-bis(2-methoxyphenoxy)-(1,3,2,4)-
diazadiphosphetidine)gold(i)
;
_chemical_name_systematic
;
Chloro(1,3-di-tert-butyl-2,4-bis(2-methoxyphenoxy)-
[1,3,2,4]-diazadiphosphetidine)gold(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.376(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7120(6)
_cell_length_b                   13.4408(9)
_cell_length_c                   22.399(2)
_cell_measurement_reflns_used    8337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.34
_cell_volume                     2622.8(3)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker-AXS, Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23002
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_T_max  0.5945
_exptl_absorpt_correction_T_min  0.4145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0193
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+1.2341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                5823
_reflns_number_total             6313
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b903075a.txt
_cod_data_source_block           msb180a
_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_cell_volume        2622.7(3)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001668
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Au Au 0.464389(9) 0.166971(6) 0.885087(4) 0.01303(3) Uani 1 1 d . . .
Cl Cl 0.32206(7) 0.08778(4) 0.81360(3) 0.02177(12) Uani 1 1 d . . .
P1 P 0.61202(6) 0.23723(4) 0.95376(2) 0.01278(11) Uani 1 1 d . . .
P2 P 0.76853(7) 0.15042(4) 1.03397(3) 0.01387(11) Uani 1 1 d . . .
O1 O 0.61424(18) 0.35688(12) 0.94856(7) 0.0165(3) Uani 1 1 d . . .
O2 O 0.86171(18) 0.23287(12) 1.07512(7) 0.0181(3) Uani 1 1 d . . .
O3 O 0.6583(2) 0.35551(13) 0.83007(7) 0.0202(4) Uani 1 1 d . . .
O4 O 1.03230(18) 0.37106(14) 1.12160(8) 0.0233(4) Uani 1 1 d . . .
N1 N 0.5919(2) 0.20618(14) 1.02523(8) 0.0146(4) Uani 1 1 d . . .
N2 N 0.7912(2) 0.19783(14) 0.96332(8) 0.0142(4) Uani 1 1 d . . .
C1 C 0.4521(3) 0.18917(18) 1.06140(11) 0.0185(5) Uani 1 1 d . . .
C2 C 0.3383(3) 0.27136(19) 1.04586(11) 0.0232(5) Uani 1 1 d . . .
H2A H 0.3842 0.3362 1.0550 0.035 Uiso 1 1 calc R . .
H2B H 0.2447 0.2627 1.0693 0.035 Uiso 1 1 calc R . .
H2C H 0.3129 0.2681 1.0032 0.035 Uiso 1 1 calc R . .
C3 C 0.5001(3) 0.1965(2) 1.12721(11) 0.0283(6) Uani 1 1 d . . .
H3A H 0.5750 0.1443 1.1364 0.043 Uiso 1 1 calc R . .
H3B H 0.4096 0.1882 1.1525 0.043 Uiso 1 1 calc R . .
H3C H 0.5462 0.2619 1.1348 0.043 Uiso 1 1 calc R . .
C4 C 0.3836(3) 0.08702(19) 1.04884(11) 0.0227(5) Uani 1 1 d . . .
H4A H 0.3569 0.0819 1.0064 0.034 Uiso 1 1 calc R . .
H4B H 0.2911 0.0779 1.0729 0.034 Uiso 1 1 calc R . .
H4C H 0.4588 0.0355 1.0591 0.034 Uiso 1 1 calc R . .
C5 C 0.9264(3) 0.18946(18) 0.92318(11) 0.0175(5) Uani 1 1 d . . .
C6 C 0.8763(3) 0.1484(2) 0.86275(11) 0.0257(6) Uani 1 1 d . . .
H6A H 0.8303 0.0825 0.8681 0.039 Uiso 1 1 calc R . .
H6B H 0.9658 0.1429 0.8366 0.039 Uiso 1 1 calc R . .
H6C H 0.8007 0.1933 0.8446 0.039 Uiso 1 1 calc R . .
C7 C 0.9991(3) 0.2916(2) 0.91651(14) 0.0310(6) Uani 1 1 d . . .
H7A H 0.9273 0.3362 0.8958 0.046 Uiso 1 1 calc R . .
H7B H 1.0936 0.2859 0.8933 0.046 Uiso 1 1 calc R . .
H7C H 1.0232 0.3186 0.9561 0.046 Uiso 1 1 calc R . .
C8 C 1.0391(3) 0.1175(2) 0.95228(11) 0.0228(5) Uani 1 1 d . . .
H8A H 1.0688 0.1426 0.9918 0.034 Uiso 1 1 calc R . .
H8B H 1.1305 0.1114 0.9273 0.034 Uiso 1 1 calc R . .
H8C H 0.9905 0.0521 0.9565 0.034 Uiso 1 1 calc R . .
C9 C 0.5124(3) 0.40907(16) 0.91107(10) 0.0171(5) Uani 1 1 d . . .
C10 C 0.3947(3) 0.46401(18) 0.93663(11) 0.0216(5) Uani 1 1 d . . .
H10 H 0.3795 0.4626 0.9786 0.026 Uiso 1 1 calc R . .
C11 C 0.2997(3) 0.52087(19) 0.90036(12) 0.0263(6) Uani 1 1 d . . .
H11 H 0.2196 0.5594 0.9173 0.032 Uiso 1 1 calc R . .
C12 C 0.3223(3) 0.52117(19) 0.83948(13) 0.0286(6) Uani 1 1 d . . .
H12 H 0.2564 0.5598 0.8147 0.034 Uiso 1 1 calc R . .
C13 C 0.4393(3) 0.46613(19) 0.81356(12) 0.0243(5) Uani 1 1 d . . .
H13 H 0.4524 0.4666 0.7715 0.029 Uiso 1 1 calc R . .
C14 C 0.5375(3) 0.41017(17) 0.84979(11) 0.0182(5) Uani 1 1 d . . .
C15 C 0.6625(4) 0.3349(2) 0.76691(12) 0.0310(6) Uani 1 1 d . . .
H15A H 0.5681 0.3005 0.7549 0.046 Uiso 1 1 calc R . .
H15B H 0.7512 0.2927 0.7581 0.046 Uiso 1 1 calc R . .
H15C H 0.6711 0.3976 0.7448 0.046 Uiso 1 1 calc R . .
C16 C 0.9426(3) 0.20689(18) 1.12671(10) 0.0162(4) Uani 1 1 d . . .
C17 C 0.9384(3) 0.11417(19) 1.15297(10) 0.0200(5) Uani 1 1 d . . .
H17 H 0.8780 0.0627 1.1357 0.024 Uiso 1 1 calc R . .
C18 C 1.0232(3) 0.0961(2) 1.20508(11) 0.0259(5) Uani 1 1 d . . .
H18 H 1.0228 0.0318 1.2227 0.031 Uiso 1 1 calc R . .
C19 C 1.1072(3) 0.1714(2) 1.23082(11) 0.0278(6) Uani 1 1 d . . .
H19 H 1.1628 0.1592 1.2667 0.033 Uiso 1 1 calc R . .
C20 C 1.1115(3) 0.2649(2) 1.20492(11) 0.0244(5) Uani 1 1 d . . .
H20 H 1.1693 0.3166 1.2233 0.029 Uiso 1 1 calc R . .
C21 C 1.0314(3) 0.28326(18) 1.15208(10) 0.0177(5) Uani 1 1 d . . .
C22 C 1.1332(3) 0.4470(2) 1.14331(14) 0.0347(7) Uani 1 1 d . . .
H22A H 1.0975 0.4704 1.1823 0.052 Uiso 1 1 calc R . .
H22B H 1.1342 0.5027 1.1151 0.052 Uiso 1 1 calc R . .
H22C H 1.2372 0.4199 1.1475 0.052 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 0.0033 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'
P P 0.1023 0.0942 '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
P1 Au Cl 176.83(2) . . ?
O1 P1 N2 108.39(9) . . ?
O1 P1 N1 108.71(9) . . ?
N2 P1 N1 84.30(9) . . ?
O1 P1 Au 112.52(6) . . ?
N2 P1 Au 119.72(7) . . ?
N1 P1 Au 119.85(7) . . ?
O2 P2 N2 101.88(9) . . ?
O2 P2 N1 101.95(9) . . ?
N2 P2 N1 80.90(9) . . ?
C9 O1 P1 122.22(14) . . ?
C16 O2 P2 122.58(15) . . ?
C14 O3 C15 116.56(19) . . ?
C21 O4 C22 116.9(2) . . ?
C1 N1 P1 130.91(15) . . ?
C1 N1 P2 127.35(16) . . ?
P1 N1 P2 96.84(10) . . ?
C5 N2 P1 133.77(15) . . ?
C5 N2 P2 128.57(15) . . ?
P1 N2 P2 97.09(10) . . ?
N1 C1 C4 111.08(19) . . ?
N1 C1 C2 107.37(19) . . ?
C4 C1 C2 111.0(2) . . ?
N1 C1 C3 107.17(19) . . ?
C4 C1 C3 109.9(2) . . ?
C2 C1 C3 110.2(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 C7 108.8(2) . . ?
N2 C5 C8 107.44(19) . . ?
C7 C5 C8 110.4(2) . . ?
N2 C5 C6 109.93(19) . . ?
C7 C5 C6 110.9(2) . . ?
C8 C5 C6 109.3(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C14 121.4(2) . . ?
C10 C9 O1 118.9(2) . . ?
C14 C9 O1 119.5(2) . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.4(2) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O3 C14 C9 116.2(2) . . ?
O3 C14 C13 125.1(2) . . ?
C9 C14 C13 118.7(2) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 O2 124.4(2) . . ?
C17 C16 C21 120.3(2) . . ?
O2 C16 C21 115.3(2) . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
O4 C21 C20 125.1(2) . . ?
O4 C21 C16 115.8(2) . . ?
C20 C21 C16 119.1(2) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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
Au P1 2.2103(6) . ?
Au Cl 2.2821(6) . ?
P1 O1 1.6125(17) . ?
P1 N2 1.6610(19) . ?
P1 N1 1.6648(19) . ?
P2 O2 1.6513(17) . ?
P2 N2 1.7185(19) . ?
P2 N1 1.7214(19) . ?
O1 C9 1.405(3) . ?
O2 C16 1.394(3) . ?
O3 C14 1.359(3) . ?
O3 C15 1.442(3) . ?
O4 C21 1.363(3) . ?
O4 C22 1.430(3) . ?
N1 C1 1.485(3) . ?
N2 C5 1.490(3) . ?
C1 C4 1.522(3) . ?
C1 C2 1.523(3) . ?
C1 C3 1.533(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.520(3) . ?
C5 C8 1.522(3) . ?
C5 C6 1.523(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.390(3) . ?
C9 C14 1.391(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.379(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.399(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
