#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313355.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_4313355
loop_
_publ_author_name
'Vincent J. Catalano'
'Mark A. Malwitz'
'Stephen J. Horner'
'John Vasquez'
_publ_contact_author_address
;
Department of Chemistry
University of Nevada
Reno, NV  89557
;
_publ_contact_author_email       vjc@unr.edu
_publ_contact_author_name        'Professor Vincent J. Catalano'
_publ_contact_author_phone       '775 784 1329'
_publ_section_title
;
 Three- and Four-Coordinate Gold(I) Complexes of
 3,6-Bis(diphenylphosphino)pyridazine: Monomers, Polymers, and a
 Metallocryptand Cage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2141
_journal_page_last               2148
_journal_paper_doi               10.1021/ic020601m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C15 H11 Au0.33 Cl3.33 N P'
_chemical_formula_weight         420.04
_chemical_name_common            1
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   15.253(2)
_cell_length_b                   15.253(2)
_cell_length_c                   36.565(7)
_cell_measurement_reflns_used    712
_cell_measurement_temperature    293(2)
_cell_volume                     7367(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0081
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            10211
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3708
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         3.489
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0243
_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)+(0.0281P)²+44.6898P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0615
_reflns_number_gt                5073
_reflns_number_total             5250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020601m_2.cif
_cod_data_source_block           testbar
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7368(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4313355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.3333 0.6667 0.350236(3) 0.01361(4) Uani 1 3 d S . .
P1 P 0.37253(4) 0.83255(4) 0.333784(13) 0.01268(9) Uani 1 1 d . . .
Cl1 Cl 0.3333 0.6667 0.42415(2) 0.02727(19) Uani 1 3 d S . .
N1 N 0.19146(17) 0.78848(18) 0.36052(7) 0.0297(5) Uani 0.50 1 d P . .
N2 N 0.23261(17) 0.88132(18) 0.30489(7) 0.0288(5) Uani 0.50 1 d P . .
C1 C 0.25462(16) 0.83590(16) 0.33220(6) 0.0198(4) Uani 1 1 d . . .
C2 C 0.19146(17) 0.78848(18) 0.36052(7) 0.0297(5) Uani 0.50 1 d P . .
C2A C 0.23261(17) 0.88132(18) 0.30489(7) 0.0288(5) Uani 0.50 1 d P . .
C3 C 0.45217(15) 0.94633(15) 0.36026(5) 0.0164(3) Uani 1 1 d . . .
C4 C 0.4899(3) 0.9380(2) 0.39354(8) 0.0476(9) Uani 1 1 d . . .
H4A H 0.4745 0.8748 0.4024 0.057 Uiso 1 1 calc R . .
C5 C 0.5513(4) 1.0249(3) 0.41386(10) 0.0619(13) Uani 1 1 d . . .
H5A H 0.5777 1.0192 0.4361 0.074 Uiso 1 1 calc R . .
C6 C 0.5731(2) 1.1185(2) 0.40154(8) 0.0338(6) Uani 1 1 d . . .
H6A H 0.6146 1.1760 0.4152 0.041 Uiso 1 1 calc R . .
C7 C 0.53329(19) 1.12711(17) 0.36876(7) 0.0262(4) Uani 1 1 d . . .
H7A H 0.5466 1.1903 0.3605 0.031 Uiso 1 1 calc R . .
C8 C 0.47329(18) 1.04127(17) 0.34805(6) 0.0224(4) Uani 1 1 d . . .
H8A H 0.4470 1.0473 0.3259 0.027 Uiso 1 1 calc R . .
C9 C 0.42245(15) 0.86303(15) 0.28771(5) 0.0156(3) Uani 1 1 d . . .
C10 C 0.35947(18) 0.81486(17) 0.25779(6) 0.0223(4) Uani 1 1 d . . .
H10A H 0.2905 0.7714 0.2614 0.027 Uiso 1 1 calc R . .
C11 C 0.4000(2) 0.83197(19) 0.22256(6) 0.0266(5) Uani 1 1 d . . .
H11A H 0.3577 0.8011 0.2026 0.032 Uiso 1 1 calc R . .
C12 C 0.5027(2) 0.8946(2) 0.21725(6) 0.0283(5) Uani 1 1 d . . .
H12A H 0.5295 0.9057 0.1938 0.034 Uiso 1 1 calc R . .
C13 C 0.56589(19) 0.94100(19) 0.24690(7) 0.0267(5) Uani 1 1 d . . .
H13A H 0.6351 0.9826 0.2433 0.032 Uiso 1 1 calc R . .
C14 C 0.52619(16) 0.92558(17) 0.28194(6) 0.0203(4) Uani 1 1 d . . .
H14A H 0.5689 0.9571 0.3017 0.024 Uiso 1 1 calc R . .
C1S C 0.2490(2) 0.7843(2) 0.48150(8) 0.0317(5) Uani 1 1 d . . .
H1SA H 0.2822 0.7586 0.4653 0.038 Uiso 1 1 calc R . .
Cl1S Cl 0.14485(6) 0.77796(6) 0.45813(2) 0.04073(16) Uani 1 1 d . . .
Cl2S Cl 0.33632(7) 0.91009(6) 0.49259(2) 0.04643(19) Uani 1 1 d . . .
Cl3S Cl 0.20790(8) 0.70836(8) 0.52090(3) 0.0564(2) 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'
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'
P P 0.1023 0.0942 '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 P1 113.779(10) . 2_665 ?
P1 Au1 P1 113.779(10) . 3_565 ?
P1 Au1 P1 113.779(10) 2_665 3_565 ?
P1 Au1 Cl1 104.715(12) . . ?
P1 Au1 Cl1 104.715(12) 2_665 . ?
P1 Au1 Cl1 104.715(12) 3_565 . ?
C9 P1 C3 104.79(9) . . ?
C9 P1 C1 104.89(10) . . ?
C3 P1 C1 100.79(9) . . ?
C9 P1 Au1 111.08(7) . . ?
C3 P1 Au1 125.09(7) . . ?
C1 P1 Au1 108.18(7) . . ?
C1 N1 C2A 119.0(2) . 16_565 ?
C1 N1 N2 119.0(2) . 16_565 ?
C2A N1 N2 0.0(2) 16_565 16_565 ?
C1 N2 C2 117.8(2) . 16_565 ?
C1 N2 N1 117.8(2) . 16_565 ?
C2 N2 N1 0.0(2) 16_565 16_565 ?
N2 C1 N1 123.2(2) . . ?
N2 C1 P1 122.62(18) . . ?
N1 C1 P1 114.16(17) . . ?
C4 C3 C8 119.3(2) . . ?
C4 C3 P1 119.47(17) . . ?
C8 C3 P1 121.25(16) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C5 C4 120.9(3) . . ?
C5 C6 C7 119.7(2) . . ?
C6 C7 C8 119.9(2) . . ?
C7 C8 C3 120.5(2) . . ?
C14 C9 C10 119.16(19) . . ?
C14 C9 P1 120.23(15) . . ?
C10 C9 P1 120.19(16) . . ?
C11 C10 C9 120.0(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 C12 C13 120.1(2) . . ?
C14 C13 C12 120.2(2) . . ?
C13 C14 C9 120.4(2) . . ?
Cl2S C1S Cl3S 110.98(16) . . ?
Cl2S C1S Cl1S 110.10(15) . . ?
Cl3S C1S Cl1S 110.29(16) . . ?
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 2.3683(6) . ?
Au1 P1 2.3683(6) 2_665 ?
Au1 P1 2.3683(6) 3_565 ?
Au1 Cl1 2.7026(10) . ?
P1 C9 1.811(2) . ?
P1 C3 1.821(2) . ?
P1 C1 1.826(2) . ?
N1 C1 1.352(3) . ?
N1 C2A 1.361(3) 16_565 ?
N1 N2 1.361(3) 16_565 ?
N2 C1 1.350(3) . ?
N2 C2 1.361(3) 16_565 ?
N2 N1 1.361(3) 16_565 ?
C3 C4 1.379(3) . ?
C3 C8 1.391(3) . ?
C4 C5 1.394(4) . ?
C5 C6 1.370(4) . ?
C6 C7 1.379(4) . ?
C7 C8 1.388(3) . ?
C9 C14 1.396(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.382(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.386(3) . ?
C1S Cl2S 1.750(3) . ?
C1S Cl3S 1.756(3) . ?
C1S Cl1S 1.763(3) . ?
