#------------------------------------------------------------------------------
#$Date: 2016-03-24 16:19:21 +0100 (jue 24 de mar de 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000763.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_7000763
loop_
_publ_author_name
'García-Pacios, Vanesa'
'Arroyo, Marta'
'Antón, Noelia'
'Miguel, Daniel'
'Villafañe, Fernando'
_publ_section_title
;
 Non-covalent interactions at bis(pyrazole)silver(i) or -gold(i)
 cations
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2135
_journal_page_last               2141
_journal_paper_doi               10.1039/b820084j
_journal_year                    2009
_chemical_formula_sum            'C10 H16 Au2 Cl2 N4'
_chemical_formula_weight         657.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.906(7)
_cell_length_b                   10.207(4)
_cell_length_c                   7.944(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1614.1(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6871
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    18.478
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.386443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.379
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2302
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0423
_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)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1915
_reflns_number_total             2302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820084j.txt
_cod_data_source_block           Compound_2_(vg35b)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pna2(1)
_cod_database_code               7000763
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'
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 1.00016(3) 0.99474(5) 0.4831(2) 0.0443(3) Uani 1 1 d . . .
N1 N 1.0767(6) 0.8659(9) 0.499(3) 0.038(3) Uani 1 1 d . . .
N2 N 1.0680(8) 0.7477(11) 0.5728(17) 0.044(3) Uani 1 1 d . . .
H2 H 1.0318 0.7260 0.6247 0.053 Uiso 1 1 calc R . .
C11 C 1.1194(8) 0.6701(15) 0.5582(18) 0.030(3) Uani 1 1 d . . .
C12 C 1.1679(11) 0.7454(14) 0.468(4) 0.056(5) Uani 1 1 d . . .
H12 H 1.2110 0.7198 0.4364 0.067 Uiso 1 1 calc R . .
C13 C 1.1367(8) 0.8667(16) 0.4352(17) 0.037(4) Uani 1 1 d . . .
C14 C 1.1280(12) 0.5412(17) 0.619(3) 0.077(7) Uani 1 1 d . . .
H14A H 1.0946 0.5230 0.7026 0.115 Uiso 1 1 calc R . .
H14B H 1.1719 0.5324 0.6671 0.115 Uiso 1 1 calc R . .
H14C H 1.1232 0.4805 0.5271 0.115 Uiso 1 1 calc R . .
C15 C 1.1662(11) 0.9849(16) 0.348(2) 0.059(5) Uani 1 1 d . . .
H15A H 1.1340 1.0195 0.2693 0.089 Uiso 1 1 calc R . .
H15B H 1.2061 0.9596 0.2884 0.089 Uiso 1 1 calc R . .
H15C H 1.1771 1.0506 0.4297 0.089 Uiso 1 1 calc R . .
N3 N 0.9236(6) 1.1243(10) 0.470(3) 0.039(3) Uani 1 1 d . . .
N4 N 0.8630(7) 1.0919(14) 0.3946(16) 0.046(4) Uani 1 1 d . . .
H4 H 0.8566 1.0204 0.3398 0.055 Uiso 1 1 calc R . .
C21 C 0.8165(9) 1.1808(18) 0.415(2) 0.044(4) Uani 1 1 d . . .
C22 C 0.8521(11) 1.2827(18) 0.507(3) 0.053(6) Uani 1 1 d . . .
H22 H 0.8343 1.3630 0.5389 0.064 Uiso 1 1 calc R . .
C23 C 0.9144(10) 1.2420(13) 0.5362(16) 0.043(5) Uani 1 1 d . . .
C24 C 0.7511(11) 1.169(2) 0.350(2) 0.073(6) Uani 1 1 d . . .
H24A H 0.7442 1.0819 0.3088 0.110 Uiso 1 1 calc R . .
H24B H 0.7455 1.2304 0.2586 0.110 Uiso 1 1 calc R . .
H24C H 0.7190 1.1882 0.4363 0.110 Uiso 1 1 calc R . .
C25 C 0.9695(11) 1.3130(18) 0.624(3) 0.062(5) Uani 1 1 d . . .
H25A H 0.9856 1.2607 0.7162 0.092 Uiso 1 1 calc R . .
H25B H 0.9528 1.3949 0.6665 0.092 Uiso 1 1 calc R . .
H25C H 1.0055 1.3292 0.5467 0.092 Uiso 1 1 calc R . .
Au2 Au 0.88358(3) 0.74018(5) 0.48332(18) 0.0505(3) Uani 1 1 d . . .
Cl1 Cl 0.9265(3) 0.6682(6) 0.7290(8) 0.0745(15) Uani 1 1 d . . .
Cl2 Cl 0.8382(3) 0.8089(5) 0.2373(8) 0.0685(14) 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'
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
N1 Au1 N3 179.5(10) . . ?
C13 N1 N2 107.0(12) . . ?
C13 N1 Au1 132.0(12) . . ?
N2 N1 Au1 120.7(11) . . ?
C11 N2 N1 113.8(14) . . ?
N2 C11 C14 129.3(18) . . ?
N2 C11 C12 104.4(14) . . ?
C14 C11 C12 126.3(16) . . ?
C13 C12 C11 105.5(15) . . ?
N1 C13 C12 109.3(15) . . ?
N1 C13 C15 122.8(15) . . ?
C12 C13 C15 127.9(16) . . ?
C23 N3 N4 105.4(13) . . ?
C23 N3 Au1 132.7(13) . . ?
N4 N3 Au1 121.6(9) . . ?
C21 N4 N3 113.4(14) . . ?
N4 C21 C24 123.5(18) . . ?
N4 C21 C22 102.3(15) . . ?
C24 C21 C22 134.1(18) . . ?
C23 C22 C21 108.7(14) . . ?
N3 C23 C22 110.0(17) . . ?
N3 C23 C25 121.7(17) . . ?
C22 C23 C25 128.2(16) . . ?
Cl1 Au2 Cl2 178.5(2) . . ?
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 N1 2.016(10) . ?
Au1 N3 2.020(10) . ?
N1 C13 1.30(2) . ?
N1 N2 1.355(16) . ?
N2 C11 1.30(2) . ?
C11 C14 1.41(2) . ?
C11 C12 1.43(3) . ?
C12 C13 1.41(2) . ?
C13 C15 1.51(2) . ?
N3 C23 1.326(18) . ?
N3 N4 1.387(19) . ?
N4 C21 1.31(2) . ?
C21 C24 1.41(3) . ?
C21 C22 1.45(3) . ?
C22 C23 1.33(3) . ?
C23 C25 1.49(3) . ?
Au2 Cl1 2.253(7) . ?
Au2 Cl2 2.264(6) . ?
