#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104436.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_7104436
loop_
_publ_author_name
'Nixon, Tracy D'
'Dingwall, Lee D'
'Lynam, Jason M'
'Whitwood, Adrian C'
_publ_section_title
;
 Self-assembly of a hydrogen bonded framework from a gold phosphine
 complex with a pendant uracil group.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2890
_journal_page_last               2892
_journal_paper_doi               10.1039/b821671a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C16 H13 Au Br N2 O2 P'
_chemical_formula_sum            'C16 H13 Au Br N2 O2 P'
_chemical_formula_weight         573.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 91.6150(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.641(2)
_cell_length_b                   11.6174(7)
_cell_length_c                   13.4569(8)
_cell_measurement_reflns_used    5423
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.39
_cell_volume                     5100.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25693
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    7.404
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.824
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                5566
_reflns_number_total             6313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821671a.txt
_cod_data_source_block           jml0735m
_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      C2/c
_cod_database_code               7104436
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Au1 Au 0.327235(3) 0.349005(8) 0.038589(6) 0.02218(4) Uani 1 1 d . . .
Br1 Br 0.335513(10) 0.17717(2) -0.05835(2) 0.03461(7) Uani 1 1 d . . .
C1 C 0.37184(8) 0.5086(2) 0.21056(17) 0.0237(5) Uani 1 1 d . . .
C2 C 0.41004(8) 0.4999(3) 0.15748(18) 0.0288(6) Uani 1 1 d . . .
C3 C 0.44633(9) 0.4772(3) 0.31822(19) 0.0389(7) Uani 1 1 d . . .
C4 C 0.37341(8) 0.5020(2) 0.31063(18) 0.0278(6) Uani 1 1 d . . .
H4 H 0.3487 0.5079 0.3459 0.033 Uiso 1 1 calc R . .
C5 C 0.28384(8) 0.5199(2) 0.21520(17) 0.0218(5) Uani 1 1 d . . .
C6 C 0.25279(9) 0.4385(3) 0.2122(2) 0.0355(7) Uani 1 1 d . . .
H6 H 0.2540 0.3758 0.1671 0.043 Uiso 1 1 calc R . .
C7 C 0.22005(10) 0.4483(3) 0.2748(2) 0.0470(9) Uani 1 1 d . . .
H7 H 0.1989 0.3921 0.2720 0.056 Uiso 1 1 calc R . .
C8 C 0.21771(9) 0.5381(3) 0.3411(2) 0.0341(6) Uani 1 1 d . . .
H8 H 0.1953 0.5436 0.3844 0.041 Uiso 1 1 calc R . .
C9 C 0.24838(9) 0.6205(2) 0.34383(19) 0.0263(5) Uani 1 1 d . . .
H9 H 0.2471 0.6828 0.3893 0.032 Uiso 1 1 calc R . .
C10 C 0.28089(8) 0.6124(2) 0.28081(18) 0.0249(5) Uani 1 1 d . . .
H10 H 0.3014 0.6703 0.2821 0.030 Uiso 1 1 calc R . .
C11 C 0.32589(8) 0.6403(2) 0.0618(2) 0.0234(5) Uani 1 1 d . . .
C12 C 0.35052(10) 0.7345(2) 0.0892(2) 0.0348(6) Uani 1 1 d . . .
H12 H 0.3689 0.7290 0.1451 0.042 Uiso 1 1 calc R . .
C13 C 0.34805(13) 0.8354(3) 0.0348(3) 0.0471(9) Uani 1 1 d . . .
H13 H 0.3650 0.8991 0.0529 0.057 Uiso 1 1 calc R . .
C14 C 0.32085(14) 0.8440(3) -0.0465(3) 0.0488(10) Uani 1 1 d . . .
H14 H 0.3187 0.9140 -0.0827 0.059 Uiso 1 1 calc R . .
C15 C 0.29718(11) 0.7512(3) -0.0741(2) 0.0420(8) Uani 1 1 d . . .
H15 H 0.2791 0.7571 -0.1304 0.050 Uiso 1 1 calc R . .
C16 C 0.29935(10) 0.6486(2) -0.0209(2) 0.0309(6) Uani 1 1 d . . .
H16 H 0.2829 0.5847 -0.0408 0.037 Uiso 1 1 calc R . .
N1 N 0.44481(8) 0.4847(3) 0.21612(16) 0.0401(7) Uani 1 1 d . . .
H1 H 0.4686(11) 0.470(3) 0.187(3) 0.046(10) Uiso 1 1 d . . .
N2 N 0.40918(7) 0.4875(2) 0.36236(16) 0.0337(6) Uani 1 1 d . . .
H2 H 0.4115(11) 0.481(3) 0.417(3) 0.048(11) Uiso 1 1 d . . .
O1 O 0.41225(6) 0.50349(19) 0.06688(12) 0.0356(5) Uani 1 1 d . . .
O2 O 0.47792(6) 0.4617(3) 0.36547(15) 0.0564(7) Uani 1 1 d . . .
P1 P 0.32610(2) 0.50796(5) 0.13218(4) 0.02046(13) Uani 1 1 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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 Au1 Br1 174.409(19) . . ?
C4 C1 C2 118.5(2) . . ?
C4 C1 P1 126.3(2) . . ?
C2 C1 P1 114.74(17) . . ?
O1 C2 N1 120.3(2) . . ?
O1 C2 C1 124.1(2) . . ?
N1 C2 C1 115.5(2) . . ?
O2 C3 N2 122.5(2) . . ?
O2 C3 N1 122.7(3) . . ?
N2 C3 N1 114.8(2) . . ?
C1 C4 N2 121.9(2) . . ?
C1 C4 H4 119.0 . . ?
N2 C4 H4 119.0 . . ?
C6 C5 C10 118.7(2) . . ?
C6 C5 P1 120.03(19) . . ?
C10 C5 P1 121.2(2) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 121.0(3) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C5 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C16 C11 C12 119.7(2) . . ?
C16 C11 P1 118.1(2) . . ?
C12 C11 P1 122.2(2) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C2 N1 C3 125.9(2) . . ?
C2 N1 H1 119(2) . . ?
C3 N1 H1 115(2) . . ?
C4 N2 C3 123.3(2) . . ?
C4 N2 H2 126(3) . . ?
C3 N2 H2 111(3) . . ?
C1 P1 C5 105.80(11) . . ?
C1 P1 C11 107.12(12) . . ?
C5 P1 C11 105.53(12) . . ?
C1 P1 Au1 107.82(9) . . ?
C5 P1 Au1 115.93(8) . . ?
C11 P1 Au1 114.03(9) . . ?
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 2.2361(6) . ?
Au1 Br1 2.4041(3) . ?
C1 C4 1.348(3) . ?
C1 C2 1.458(4) . ?
C1 P1 1.803(3) . ?
C2 O1 1.224(3) . ?
C2 N1 1.375(3) . ?
C3 O2 1.210(3) . ?
C3 N2 1.370(4) . ?
C3 N1 1.376(3) . ?
C4 N2 1.353(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(4) . ?
C5 C10 1.396(3) . ?
C5 P1 1.805(3) . ?
C6 C7 1.384(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.394(4) . ?
C11 C12 1.401(4) . ?
C11 P1 1.806(3) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N1 H1 0.90(3) . ?
N2 H2 0.74(4) . ?
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
N2 H2 O1 0.74(4) 2.02(4) 2.753(3) 168(4) 6_566
N1 H1 O2 0.90(3) 1.90(4) 2.792(3) 170(3) 2_655
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
C4 C1 C2 O1 179.2(3) . . . . ?
P1 C1 C2 O1 7.1(4) . . . . ?
C4 C1 C2 N1 0.5(4) . . . . ?
P1 C1 C2 N1 -171.6(2) . . . . ?
C2 C1 C4 N2 -0.2(4) . . . . ?
P1 C1 C4 N2 170.9(2) . . . . ?
C10 C5 C6 C7 -1.3(4) . . . . ?
P1 C5 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C6 C7 C8 C9 0.9(5) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C5 -1.5(4) . . . . ?
C6 C5 C10 C9 2.2(4) . . . . ?
P1 C5 C10 C9 180.0(2) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
P1 C11 C12 C13 -177.6(3) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C12 C13 C14 C15 -1.6(6) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
P1 C11 C16 C15 177.2(2) . . . . ?
O1 C2 N1 C3 -178.8(3) . . . . ?
C1 C2 N1 C3 0.0(5) . . . . ?
O2 C3 N1 C2 178.6(3) . . . . ?
N2 C3 N1 C2 -0.7(5) . . . . ?
C1 C4 N2 C3 -0.6(5) . . . . ?
O2 C3 N2 C4 -178.3(3) . . . . ?
N1 C3 N2 C4 1.0(5) . . . . ?
C4 C1 P1 C5 8.8(3) . . . . ?
C2 C1 P1 C5 -179.8(2) . . . . ?
C4 C1 P1 C11 121.0(3) . . . . ?
C2 C1 P1 C11 -67.6(2) . . . . ?
C4 C1 P1 Au1 -115.8(2) . . . . ?
C2 C1 P1 Au1 55.6(2) . . . . ?
C6 C5 P1 C1 -124.8(2) . . . . ?
C10 C5 P1 C1 57.4(2) . . . . ?
C6 C5 P1 C11 121.8(2) . . . . ?
C10 C5 P1 C11 -55.9(2) . . . . ?
C6 C5 P1 Au1 -5.4(3) . . . . ?
C10 C5 P1 Au1 176.82(18) . . . . ?
C16 C11 P1 C1 164.8(2) . . . . ?
C12 C11 P1 C1 -17.0(3) . . . . ?
C16 C11 P1 C5 -82.8(2) . . . . ?
C12 C11 P1 C5 95.4(3) . . . . ?
C16 C11 P1 Au1 45.5(2) . . . . ?
C12 C11 P1 Au1 -136.2(2) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.252 1011 525 ' '
2 0.000 0.500 0.442 1011 524 ' '
