#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:35:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179191 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313357.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_4313357
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            'C28 H20 Au2 Cl2 N2 P2'
_chemical_formula_weight         911.23
_chemical_name_common            3
_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                 103.322(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2902(13)
_cell_length_b                   13.3536(9)
_cell_length_c                   11.7382(9)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    91(2)
_cell_volume                     2637.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17523
_diffrn_reflns_theta_full        31.47
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    11.459
_exptl_absorpt_correction_T_max  0.4609
_exptl_absorpt_correction_T_min  0.2322
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          .18
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.502
_refine_diff_density_min         -2.374
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0269
_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)+(0.0222P)²+21.6476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0616
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                3552
_reflns_number_total             4292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020601m_4.cif
_cod_data_source_block           mn1338
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'monclinic C' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4313357
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 0.429477(10) 0.233514(12) 0.339673(13) 0.02555(5) Uani 1 1 d . A .
P1 P 0.33146(6) 0.14082(7) 0.23489(8) 0.01986(18) Uani 1 1 d . . .
Cl1 Cl 0.53214(8) 0.32274(12) 0.45161(13) 0.0561(4) Uani 1 1 d . . .
N1 N 0.2749(3) 0.3021(4) 0.1021(4) 0.0419(12) Uani 0.50 1 d P . .
C2A C 0.2749(3) 0.3021(4) 0.1021(4) 0.0419(12) Uani 0.50 1 d P . 2
C1 C 0.2859(3) 0.2020(3) 0.0967(3) 0.0294(9) Uani 1 1 d . . .
N1A N 0.2618(3) 0.1486(4) -0.0024(3) 0.0381(11) Uani 0.50 1 d P . 2
C2 C 0.2618(3) 0.1486(4) -0.0024(3) 0.0381(11) Uani 0.50 1 d P . 2
C3 C 0.3649(2) 0.0205(3) 0.1954(3) 0.0196(7) Uani 1 1 d . A 2
C4 C 0.4153(2) 0.0170(3) 0.1182(4) 0.0261(8) Uani 1 1 d . A 2
H4A H 0.4285 0.0767 0.0828 0.031 Uiso 1 1 calc R A 2
C5 C 0.4460(2) -0.0749(3) 0.0934(4) 0.0282(8) Uani 1 1 d . A 2
H5A H 0.4809 -0.0777 0.0416 0.034 Uiso 1 1 calc R A 2
C6 C 0.4262(2) -0.1620(3) 0.1436(4) 0.0259(8) Uani 1 1 d . A 2
H6A H 0.4464 -0.2245 0.1247 0.031 Uiso 1 1 calc R A 2
C7 C 0.3772(2) -0.1585(3) 0.2207(4) 0.0257(8) Uani 1 1 d . A 2
H7A H 0.3647 -0.2184 0.2563 0.031 Uiso 1 1 calc R A 2
C8 C 0.3459(2) -0.0676(3) 0.2469(4) 0.0240(7) Uani 1 1 d . A 2
H8A H 0.3117 -0.0655 0.2996 0.029 Uiso 1 1 calc R A 2
C9 C 0.2475(2) 0.1137(3) 0.2978(3) 0.0212(7) Uani 1 1 d . A 2
C10 C 0.1799(2) 0.0680(3) 0.2289(4) 0.0309(9) Uani 1 1 d . A 2
H10A H 0.1780 0.0527 0.1493 0.037 Uiso 1 1 calc R A 2
C11 C 0.1157(3) 0.0447(4) 0.2757(5) 0.0428(13) Uani 1 1 d . A 2
H11A H 0.0699 0.0136 0.2287 0.051 Uiso 1 1 calc R A 2
C12 C 0.1189(3) 0.0678(4) 0.3946(5) 0.0376(11) Uani 1 1 d . A 2
H12A H 0.0753 0.0516 0.4279 0.045 Uiso 1 1 calc R A 2
C13 C 0.1846(3) 0.1134(3) 0.4612(4) 0.0293(8) Uani 1 1 d . A 2
H13A H 0.1863 0.1295 0.5406 0.035 Uiso 1 1 calc R A 2
C14 C 0.2493(2) 0.1365(3) 0.4139(3) 0.0235(7) Uani 1 1 d . A 2
H14A H 0.2949 0.1680 0.4612 0.028 Uiso 1 1 calc R A 2
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'
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 Au1 Cl1 177.58(5) . . ?
C3 P1 C9 105.18(18) . . ?
C3 P1 C1 105.59(18) . . ?
C9 P1 C1 103.26(19) . . ?
C3 P1 Au1 112.87(12) . . ?
C9 P1 Au1 117.74(13) . . ?
C1 P1 Au1 111.10(17) . . ?
C1 N1 C2 118.6(4) . 7 ?
C1 N1 N1A 118.6(4) . 7 ?
C2 N1 N1A 0.0(5) 7 7 ?
N1A C1 N1 123.0(4) . . ?
N1A C1 P1 121.0(3) . . ?
N1 C1 P1 115.9(3) . . ?
C1 N1A C2A 118.4(4) . 7 ?
C1 N1A N1 118.4(4) . 7 ?
C2A N1A N1 0.0(5) 7 7 ?
C4 C3 C8 119.9(3) . . ?
C4 C3 P1 118.8(3) . . ?
C8 C3 P1 121.1(3) . . ?
C3 C4 C5 119.3(4) . . ?
C6 C5 C4 120.5(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C8 120.3(4) . . ?
C7 C8 C3 119.7(4) . . ?
C14 C9 C10 119.3(4) . . ?
C14 C9 P1 121.1(3) . . ?
C10 C9 P1 119.5(3) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 119.3(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 120.6(4) . . ?
C9 C14 C13 120.2(4) . . ?
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 2.2263(10) . ?
Au1 Cl1 2.2852(12) . ?
P1 C3 1.805(4) . ?
P1 C9 1.811(4) . ?
P1 C1 1.825(4) . ?
N1 C1 1.353(7) . ?
N1 C2 1.365(5) 7 ?
N1 N1A 1.365(5) 7 ?
C1 N1A 1.346(6) . ?
N1A C2A 1.365(5) 7 ?
N1A N1 1.365(5) 7 ?
C3 C4 1.394(6) . ?
C3 C8 1.396(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.382(6) . ?
C6 C7 1.376(6) . ?
C7 C8 1.392(6) . ?
C9 C14 1.389(5) . ?
C9 C10 1.400(5) . ?
C10 C11 1.382(7) . ?
C11 C12 1.418(8) . ?
C12 C13 1.366(6) . ?
C13 C14 1.394(6) . ?
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
Cl1 Au1 P1 C3 -42.0(10) . . . . ?
Cl1 Au1 P1 C9 80.9(10) . . . . ?
Cl1 Au1 P1 C1 -160.4(9) . . . . ?
C2 N1 C1 N1A -0.4(8) 7 . . . ?
N1A N1 C1 N1A -0.4(8) 7 . . . ?
C2 N1 C1 P1 -177.5(4) 7 . . . ?
N1A N1 C1 P1 -177.5(4) 7 . . . ?
C3 P1 C1 N1A 19.4(4) . . . . ?
C9 P1 C1 N1A -90.8(4) . . . . ?
Au1 P1 C1 N1A 142.1(4) . . . . ?
C3 P1 C1 N1 -163.5(4) . . . . ?
C9 P1 C1 N1 86.3(4) . . . . ?
Au1 P1 C1 N1 -40.8(4) . . . . ?
N1 C1 N1A C2A 0.4(8) . . . 7 ?
P1 C1 N1A C2A 177.3(4) . . . 7 ?
N1 C1 N1A N1 0.4(8) . . . 7 ?
P1 C1 N1A N1 177.3(4) . . . 7 ?
C9 P1 C3 C4 163.7(3) . . . . ?
C1 P1 C3 C4 54.8(4) . . . . ?
Au1 P1 C3 C4 -66.7(3) . . . . ?
C9 P1 C3 C8 -20.9(3) . . . . ?
C1 P1 C3 C8 -129.7(3) . . . . ?
Au1 P1 C3 C8 108.8(3) . . . . ?
C8 C3 C4 C5 0.0(6) . . . . ?
P1 C3 C4 C5 175.5(3) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C6 C7 C8 1.4(6) . . . . ?
C6 C7 C8 C3 -0.6(6) . . . . ?
C4 C3 C8 C7 -0.1(6) . . . . ?
P1 C3 C8 C7 -175.5(3) . . . . ?
C3 P1 C9 C14 117.0(3) . . . . ?
C1 P1 C9 C14 -132.5(3) . . . . ?
Au1 P1 C9 C14 -9.7(4) . . . . ?
C3 P1 C9 C10 -62.2(4) . . . . ?
C1 P1 C9 C10 48.3(4) . . . . ?
Au1 P1 C9 C10 171.1(3) . . . . ?
C14 C9 C10 C11 -0.6(6) . . . . ?
P1 C9 C10 C11 178.7(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C13 0.6(7) . . . . ?
C11 C12 C13 C14 -0.8(7) . . . . ?
C10 C9 C14 C13 0.4(6) . . . . ?
P1 C9 C14 C13 -178.8(3) . . . . ?
C12 C13 C14 C9 0.3(6) . . . . ?
