#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117228.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_4117228
loop_
_publ_author_name
'Michael J. Irwin'
'Jagadese J. Vittal'
'Glenn P. A. Yap'
'Richard J. Puddephatt'
_publ_section_title
;
 Linear Gold(I) Coordination Polymers: A Polymer with a Unique Sine Wave
 Conformation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13101
_journal_page_last               13102
_journal_paper_doi               10.1021/ja963441k
_journal_volume                  118
_journal_year                    1996
_chemical_formula_sum            'C44 H38 Au2 F6 N2 O4 P2'
_chemical_formula_weight         1228.64
_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
_cell_angle_alpha                104.474(1)
_cell_angle_beta                 106.781(2)
_cell_angle_gamma                100.067(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8985(9)
_cell_length_b                   9.590(1)
_cell_length_c                   13.771(1)
_cell_measurement_reflns_used    312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      2
_cell_volume                     1050.05(17)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'SMART CCD diffractometer'
_diffrn_measurement_method       'quadrant 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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3698
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         '50 standard frames'
_exptl_absorpt_coefficient_mu    7.126
_exptl_absorpt_correction_T_max  0.55227
_exptl_absorpt_correction_T_min  0.35089
_exptl_absorpt_correction_type   'ellipsoid semi-empirical'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_description       block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    'idealized contributions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_obs          0.0262
_refine_ls_shift/esd_max         -0.418
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+1.6429P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0820
_refine_ls_wR_factor_obs         0.0633
_reflns_number_observed          2585
_reflns_number_total             2598
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja963441k_2.cif
_cod_data_source_block           rp003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.6429P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.6429P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1050.0(2)
_cod_database_code               4117228
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Au Au 0.29833(3) 0.57050(3) 0.24642(2) 0.03593(13) Uani 1 d .
P1 P 0.5535(2) 0.6703(2) 0.36179(13) 0.0330(4) Uani 1 d .
N1 N 0.0490(6) 0.5155(6) 0.1559(4) 0.0405(14) Uani 1 d .
O1 O -0.2870(7) -0.2735(6) -0.1200(5) 0.076(2) Uani 1 d .
O2 O -0.2014(7) -0.2092(7) -0.2421(5) 0.075(2) Uani 1 d .
F1 F -0.1465(11) 0.0546(8) -0.0450(7) 0.184(5) Uani 1 d .
F2 F -0.3997(10) -0.0350(10) -0.0953(8) 0.154(3) Uani 1 d .
F3 F -0.2912(10) 0.0433(8) -0.1952(8) 0.141(3) Uani 1 d .
C1 C 0.6339(8) 0.4039(8) 0.3263(6) 0.053(2) Uani 1 d .
H1A H 0.5689(8) 0.3876(8) 0.2560(6) 0.064 Uiso 1 calc R
C2 C 0.7115(9) 0.2981(9) 0.3506(7) 0.063(2) Uani 1 d .
H2A H 0.7016(9) 0.2124(9) 0.2968(7) 0.076 Uiso 1 calc R
C3 C 0.8034(9) 0.3202(10) 0.4549(8) 0.062(2) Uani 1 d .
H3A H 0.8535(9) 0.2476(10) 0.4716(8) 0.074 Uiso 1 calc R
C4 C 0.8224(8) 0.4471(10) 0.5344(7) 0.060(2) Uani 1 d .
H4A H 0.8860(8) 0.4612(10) 0.6046(7) 0.072 Uiso 1 calc R
C5 C 0.7457(8) 0.5565(8) 0.5099(6) 0.047(2) Uani 1 d .
H5A H 0.7584(8) 0.6431(8) 0.5639(6) 0.057 Uiso 1 calc R
C6 C 0.6514(7) 0.5354(7) 0.4055(5) 0.0371(15) Uani 1 d .
C7 C 0.8566(9) 0.8124(10) 0.3650(7) 0.065(2) Uani 1 d .
H7A H 0.9002(9) 0.7771(10) 0.4210(7) 0.077 Uiso 1 calc R
C8 C 0.9585(11) 0.9058(12) 0.3338(10) 0.087(3) Uani 1 d .
H8A H 1.0703(11) 0.9355(12) 0.3706(10) 0.104 Uiso 1 calc R
C9 C 0.8976(13) 0.9520(11) 0.2528(10) 0.089(4) Uani 1 d .
H9A H 0.9678(13) 1.0127(11) 0.2323(10) 0.107 Uiso 1 calc R
C10 C 0.7352(12) 0.9139(9) 0.1979(8) 0.073(3) Uani 1 d .
H10A H 0.6954(12) 0.9491(9) 0.1412(8) 0.087 Uiso 1 calc R
C11 C 0.6296(8) 0.8232(8) 0.2261(6) 0.045(2) Uani 1 d .
H11A H 0.5183(8) 0.7959(8) 0.1880(6) 0.054 Uiso 1 calc R
C12 C 0.6898(7) 0.7725(7) 0.3118(5) 0.038(2) Uani 1 d .
C13 C 0.5623(7) 0.8126(7) 0.4801(5) 0.041(2) Uani 1 d .
H13A H 0.5007(7) 0.7673(7) 0.5172(5) 0.049 Uiso 1 calc R
H13B H 0.6745(7) 0.8542(7) 0.5281(5) 0.049 Uiso 1 calc R
C14 C 0.4930(8) 0.9388(8) 0.4510(6) 0.050(2) Uani 1 d G
H14B H 0.3821(26) 0.8999(83) 0.4029(41) 0.075 Uiso 1 d G
H14A H 0.5605(62) 0.9747(82) 0.4144(45) 0.075 Uiso 1 d G
C15 C -0.0104(7) 0.6137(7) 0.1142(5) 0.039(2) Uani 1 d .
H15A H 0.0628(7) 0.6979(7) 0.1169(5) 0.047 Uiso 1 calc R
C16 C -0.1737(7) 0.5977(7) 0.0675(5) 0.039(2) Uani 1 d .
H16A H -0.2086(7) 0.6696(7) 0.0390(5) 0.046 Uiso 1 calc R
C17 C -0.2862(7) 0.4748(7) 0.0627(5) 0.0355(15) Uani 1 d .
C18 C -0.2226(7) 0.3709(7) 0.1039(5) 0.041(2) Uani 1 d .
H18A H -0.2932(7) 0.2848(7) 0.1011(5) 0.049 Uiso 1 calc R
C19 C -0.0574(7) 0.3928(7) 0.1489(5) 0.0381(15) Uani 1 d .
H19A H -0.0186(7) 0.3206(7) 0.1751(5) 0.046 Uiso 1 calc R
C20 C -0.4636(7) 0.4553(7) 0.0198(5) 0.0373(15) Uani 1 d .
H20A H -0.5298(7) 0.3701(7) 0.0214(5) 0.045 Uiso 1 calc R
C21 C -0.2700(11) -0.0320(10) -0.1246(8) 0.067(2) Uani 1 d .
C22 C -0.2517(8) -0.1870(8) -0.1688(6) 0.048(2) Uani 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'
F F 0.0171 0.0103 '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'
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
N1 Au P1 168.29(14) .
C13 P1 C6 107.9(3) .
C13 P1 C12 102.4(3) .
C6 P1 C12 106.0(3) .
C13 P1 Au 111.4(2) .
C6 P1 Au 113.9(2) .
C12 P1 Au 114.4(2) .
C15 N1 C19 117.6(5) .
C15 N1 Au 119.3(4) .
C19 N1 Au 122.6(5) .
C6 C1 C2 121.0(7) .
C3 C2 C1 119.5(8) .
C2 C3 C4 120.9(7) .
C5 C4 C3 119.9(7) .
C4 C5 C6 120.0(7) .
C1 C6 C5 118.7(6) .
C1 C6 P1 116.6(5) .
C5 C6 P1 124.6(5) .
C8 C7 C12 119.5(9) .
C9 C8 C7 120.3(9) .
C8 C9 C10 121.9(9) .
C11 C10 C9 120.1(10) .
C10 C11 C12 119.6(8) .
C11 C12 C7 118.6(7) .
C11 C12 P1 121.2(5) .
C7 C12 P1 120.0(6) .
C14 C13 P1 111.5(5) .
C14 C14 C13 112.0(8) 2_676
N1 C15 C16 123.6(6) .
C15 C16 C17 119.9(6) .
C16 C17 C18 115.9(5) .
C16 C17 C20 122.8(6) .
C18 C17 C20 121.3(6) .
C19 C18 C17 121.3(6) .
N1 C19 C18 121.6(6) .
C20 C20 C17 126.7(8) 2_465
F1 C21 F2 107.7(10) .
F1 C21 F3 103.9(9) .
F2 C21 F3 104.0(8) .
F1 C21 C22 114.0(7) .
F2 C21 C22 112.4(8) .
F3 C21 C22 113.9(8) .
O2 C22 O1 128.8(8) .
O2 C22 C21 117.5(8) .
O1 C22 C21 113.6(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au N1 2.102(5) .
Au P1 2.2345(15) .
P1 C13 1.816(6) .
P1 C6 1.810(7) .
P1 C12 1.819(6) .
N1 C15 1.327(8) .
N1 C19 1.339(8) .
O1 C22 1.243(9) .
O2 C22 1.205(9) .
F1 C21 1.276(10) .
F2 C21 1.327(10) .
F3 C21 1.339(11) .
C1 C6 1.396(9) .
C1 C2 1.379(10) .
C2 C3 1.373(12) .
C3 C4 1.365(12) .
C4 C5 1.405(11) .
C5 C6 1.382(9) .
C7 C8 1.395(13) .
C7 C12 1.386(10) .
C8 C9 1.310(15) .
C9 C10 1.356(14) .
C10 C11 1.372(11) .
C11 C12 1.390(10) .
C13 C14 1.538(10) .
C14 C14 1.508(13) 2_676
C15 C16 1.373(8) .
C16 C17 1.381(9) .
C17 C18 1.390(9) .
C17 C20 1.476(8) .
C18 C19 1.375(9) .
C20 C20 1.294(13) 2_465
C21 C22 1.515(11) .
