#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007120.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_7007120
loop_
_publ_author_name
'Fernández, Eduardo J'
'Laguna, Antonio'
'López-de-Luzuriaga, José M'
'Monge, Miguel'
'Montiel, Manuel'
'Olmos, M. Elena'
'Rodríguez-Castillo, María'
_publ_section_title
;
 Synthesis, coordination to Au(I) and photophysical properties of a
 novel polyfluorinated benzothiazolephosphine ligand.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3672
_journal_page_last               3677
_journal_paper_doi               10.1039/b517728f
_journal_year                    2006
_chemical_formula_sum            'C19 H10 Au Cl F4 N P S'
_chemical_formula_weight         623.73
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.223(1)
_cell_angle_beta                 96.787(1)
_cell_angle_gamma                97.010(1)
_cell_formula_units_Z            2
_cell_length_a                   8.3342(3)
_cell_length_b                   10.2580(3)
_cell_length_c                   11.4515(4)
_cell_measurement_reflns_used    11159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.02
_cell_volume                     955.08(6)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω & φ-scan'
_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  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13716
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    8.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.334
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    free
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0354
_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)+(0.0465P)²+1.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                3979
_reflns_number_total             4450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517728f.txt
_cod_data_source_block           mrk-4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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      P-1
_cod_database_code               7007120
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.46584(2) 0.753149(17) 0.520704(15) 0.03534(8) Uani 1 1 d . . .
Cl Cl 0.48948(19) 0.82403(14) 0.34220(11) 0.0498(3) Uani 1 1 d . . .
P P 0.44717(14) 0.67734(11) 0.69302(10) 0.0300(2) Uani 1 1 d . . .
C1 C 0.3008(5) 0.5269(4) 0.6702(4) 0.0310(9) Uani 1 1 d U . .
S S 0.21517(14) 0.45929(12) 0.52469(10) 0.0346(2) Uani 1 1 d . . .
N N 0.2557(5) 0.4627(4) 0.7546(4) 0.0327(8) Uani 1 1 d U . .
C11 C 0.1079(5) 0.3329(5) 0.5824(4) 0.0330(9) Uani 1 1 d DU . .
C12 C 0.1454(5) 0.3520(4) 0.7064(4) 0.0307(9) Uani 1 1 d DU . .
C13 C 0.0721(6) 0.2598(5) 0.7709(4) 0.0357(10) Uani 1 1 d DU . .
C14 C -0.0343(6) 0.1530(5) 0.7117(5) 0.0385(10) Uani 1 1 d DU . .
C15 C -0.0705(6) 0.1357(5) 0.5891(5) 0.0392(10) Uani 1 1 d DU . .
C16 C -0.0015(6) 0.2247(5) 0.5235(4) 0.0382(10) Uani 1 1 d DU . .
F13 F 0.1041(4) 0.2763(3) 0.8895(3) 0.0461(7) Uani 1 1 d DU . .
F14 F -0.1039(4) 0.0634(3) 0.7726(3) 0.0499(8) Uani 1 1 d DU . .
F15 F -0.1725(4) 0.0280(3) 0.5340(3) 0.0529(8) Uani 1 1 d DU . .
F16 F -0.0372(4) 0.2059(3) 0.4050(3) 0.0525(8) Uani 1 1 d DU . .
C21 C 0.6364(5) 0.6313(4) 0.7586(4) 0.0319(9) Uani 1 1 d DU . .
C22 C 0.7739(6) 0.7281(5) 0.7707(4) 0.0393(10) Uani 1 1 d DU . .
C23 C 0.9237(6) 0.7017(5) 0.8228(5) 0.0418(11) Uani 1 1 d DU . .
C24 C 0.9384(6) 0.5820(5) 0.8612(5) 0.0414(11) Uani 1 1 d DU . .
C25 C 0.8039(6) 0.4861(6) 0.8487(6) 0.0467(12) Uani 1 1 d DU . .
C26 C 0.6530(6) 0.5104(5) 0.7980(5) 0.0412(11) Uani 1 1 d DU . .
C31 C 0.3809(5) 0.7858(4) 0.8093(4) 0.0310(9) Uani 1 1 d DU . .
C32 C 0.3387(6) 0.9080(5) 0.7850(5) 0.0360(10) Uani 1 1 d DU . .
C33 C 0.2927(6) 0.9939(5) 0.8742(5) 0.0425(11) Uani 1 1 d DU . .
C34 C 0.2855(7) 0.9592(5) 0.9860(5) 0.0435(11) Uani 1 1 d DU . .
C35 C 0.3280(6) 0.8374(5) 1.0102(5) 0.0416(11) Uani 1 1 d DU . .
C36 C 0.3772(6) 0.7511(5) 0.9229(4) 0.0365(10) Uani 1 1 d DU . .
H22 H 0.757(7) 0.814(6) 0.741(5) 0.045(15) Uiso 1 1 d . . .
H23 H 1.033(9) 0.762(6) 0.821(6) 0.055(18) Uiso 1 1 d . . .
H24 H 1.044(7) 0.564(5) 0.893(4) 0.030(12) Uiso 1 1 d . . .
H25 H 0.816(8) 0.391(7) 0.878(6) 0.064(19) Uiso 1 1 d . . .
H26 H 0.567(8) 0.449(6) 0.793(5) 0.045(16) Uiso 1 1 d . . .
H32 H 0.336(8) 0.925(6) 0.715(6) 0.046(17) Uiso 1 1 d . . .
H33 H 0.275(7) 1.072(6) 0.859(5) 0.033(14) Uiso 1 1 d . . .
H34 H 0.249(7) 1.014(6) 1.046(5) 0.043(15) Uiso 1 1 d . . .
H35 H 0.321(7) 0.812(5) 1.085(5) 0.038(14) Uiso 1 1 d . . .
H36 H 0.412(7) 0.667(6) 0.937(5) 0.047(16) Uiso 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'
Au Au -2.0133 8.8022 '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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
P Au Cl 177.87(5) . . ?
C21 P C31 105.4(2) . . ?
C21 P C1 105.5(2) . . ?
C31 P C1 105.2(2) . . ?
C21 P Au 113.18(15) . . ?
C31 P Au 116.97(15) . . ?
C1 P Au 109.74(15) . . ?
N C1 S 116.6(3) . . ?
N C1 P 124.7(4) . . ?
S C1 P 118.7(3) . . ?
C11 S C1 88.3(2) . . ?
C1 N C12 109.7(4) . . ?
C16 C11 C12 120.9(4) . . ?
C16 C11 S 129.3(4) . . ?
C12 C11 S 109.7(3) . . ?
N C12 C13 125.4(4) . . ?
N C12 C11 115.6(4) . . ?
C13 C12 C11 119.0(4) . . ?
F13 C13 C14 120.2(4) . . ?
F13 C13 C12 120.3(4) . . ?
C14 C13 C12 119.5(5) . . ?
F14 C14 C13 119.9(5) . . ?
F14 C14 C15 119.2(4) . . ?
C13 C14 C15 120.8(5) . . ?
F15 C15 C16 119.8(5) . . ?
F15 C15 C14 119.1(5) . . ?
C16 C15 C14 121.1(4) . . ?
F16 C16 C15 120.2(4) . . ?
F16 C16 C11 121.1(4) . . ?
C15 C16 C11 118.7(4) . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 P 125.0(3) . . ?
C22 C21 P 115.8(3) . . ?
C23 C22 C21 119.5(5) . . ?
C24 C23 C22 120.7(5) . . ?
C23 C24 C25 120.1(5) . . ?
C24 C25 C26 120.3(5) . . ?
C25 C26 C21 120.2(5) . . ?
C36 C31 C32 120.0(4) . . ?
C36 C31 P 121.0(3) . . ?
C32 C31 P 118.9(3) . . ?
C33 C32 C31 119.5(5) . . ?
C34 C33 C32 120.8(5) . . ?
C33 C34 C35 119.6(5) . . ?
C36 C35 C34 120.5(5) . . ?
C35 C36 C31 119.5(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 P 2.2252(12) . ?
Au Cl 2.2759(13) . ?
P C21 1.807(5) . ?
P C31 1.808(5) . ?
P C1 1.817(5) . ?
C1 N 1.302(6) . ?
C1 S 1.753(5) . ?
S C11 1.729(5) . ?
N C12 1.381(6) . ?
C11 C16 1.392(7) . ?
C11 C12 1.401(6) . ?
C12 C13 1.398(7) . ?
C13 F13 1.339(6) . ?
C13 C14 1.371(7) . ?
C14 F14 1.340(6) . ?
C14 C15 1.385(7) . ?
C15 F15 1.345(5) . ?
C15 C16 1.369(7) . ?
C16 F16 1.339(6) . ?
C21 C26 1.388(6) . ?
C21 C22 1.404(6) . ?
C22 C23 1.391(7) . ?
C23 C24 1.370(7) . ?
C24 C25 1.379(7) . ?
C25 C26 1.386(7) . ?
C31 C36 1.394(6) . ?
C31 C32 1.395(6) . ?
C32 C33 1.384(7) . ?
C33 C34 1.377(7) . ?
C34 C35 1.391(7) . ?
C35 C36 1.384(7) . ?
