#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/01/4340107.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_4340107
loop_
_publ_author_name
'Ahern, John C.'
'Roberts, Ryan J.'
'Follansbee, Philip'
'McLaughlin, Jeffrey'
'Leznoff, Daniel B.'
'Patterson, Howard H.'
_publ_section_title
;
 Structure and Emissive Properties of Heterobimetallic Ln-Au Coordination
 Polymers: Role of Tb and Eu in Non-aurophilic [(n)Bu4N]2[Ln(NO3)4Au(CN)2]
 versus Aurophilic Ln[Au(CN)2]3·3H2O/3D2O Chains.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7571
_journal_page_last               7579
_journal_paper_doi               10.1021/ic500890r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C6 H6 Au3 Eu1 N6 O3'
_chemical_formula_sum            'C6 H6 Au3 Eu N6 O3'
_chemical_formula_weight         953.01
_chemical_name_systematic        ?
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.63800(10)
_cell_length_b                   6.63800(10)
_cell_length_c                   18.2725(3)
_cell_measurement_reflns_used    4612
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      45.47
_cell_measurement_theta_min      2.23
_cell_volume                     697.273(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994)
 CRYSTALS (Watkin, 1988) 
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            15750
_diffrn_reflns_theta_full        45.474
_diffrn_reflns_theta_max         45.474
_diffrn_reflns_theta_min         2.229
_exptl_absorpt_coefficient_mu    35.908
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.539
_exptl_crystal_description       Plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.109
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.74
_refine_diff_density_min         -7.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0782
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         623
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0026783
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.942 1.52 1.12 0.575 0.200 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0191
_refine_ls_wR_factor_gt          0.0107
_refine_ls_wR_factor_ref         0.0103
_reflns_limit_h_max              0
_reflns_limit_h_min              -6
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                681
_reflns_number_total             1105
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.12
_oxford_diffrn_Wilson_scale      301.67
_oxford_refine_ls_r_factor_ref   0.0372
_oxford_refine_ls_scale          0.07287(9)
_oxford_reflns_number_all        1105
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic500890r_si_001.cif
_cod_data_source_block           EuAu3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340105--4340108.cif.
;
_cod_original_sg_symbol_H-M      'P 63/m c m '
_cod_original_formula_sum        'C6 H6 Au3 Eu1 N6 O3'
_cod_database_code               4340107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x-y,x,z+1/2
-x+y,-x,-z+1/2
-y,x-y,z
y,-x+y,-z
-x,-y,z+1/2
x,y,-z+1/2
-x+y,-x,z
x-y,x,-z
y,-x+y,z+1/2
-y,x-y,-z+1/2
-x+y,y,z+1/2
x-y,-y,-z+1/2
y,x,z
-y,-x,-z
x,x-y,z+1/2
-x,-x+y,-z+1/2
x-y,-y,z
-x+y,y,-z
-y,-x,z+1/2
y,x,-z+1/2
-x,-x+y,z
x,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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Au1 Au 0.5000 0.0000 0.5000 0.0195 1.0000 Uani S T
Eu1 Eu 1.0000 0.0000 0.7500 0.0106 1.0000 Uani S T
O1 O 1.3668(8) 0.000000(7) 0.750000(10) 0.0398 1.0000 Uani S T
N1 N 0.7330(6) 0.0000 0.64945(12) 0.0263 1.0000 Uani S T
C1 C 0.6523(6) 0.0000 0.59446(16) 0.0211 1.0000 Uani S T
H11 H 1.4384 0.0000 0.7050 0.13(8) 1.0000 Uiso RS .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Au1 0.02182(5) 0.02544(7) 0.01254(4) 0.0000 -0.00453(8) 0.01272(3)
Eu1 0.01278(7) 0.01278(7) 0.00621(5) 0.0000 0.0000 0.00639(3)
O1 0.0324(14) 0.081(5) 0.0220(11) 0.0000 0.0000 0.041(2)
N1 0.0305(14) 0.0339(15) 0.0157(8) 0.0000 -0.0088(8) 0.0169(7)
C1 0.0253(12) 0.0232(15) 0.0142(6) 0.0000 -0.0021(8) 0.0116(7)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Eu -0.1578 3.6682 24.6274 2.3879 19.0886 0.1942 13.7603 13.7546 2.9227 123.1740
2.5745 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au1 5_545 Au1 Au1 5_655 179.997 yes
Au1 5_545 Au1 Au1 9_655 60.000 yes
Au1 5_655 Au1 Au1 9_655 120.000 yes
Au1 5_545 Au1 Au1 10_556 120.000 yes
Au1 5_655 Au1 Au1 10_556 60.000 yes
Au1 9_655 Au1 Au1 10_556 179.997 yes
Au1 5_545 Au1 C1 . 104.64(5) yes
Au1 5_655 Au1 C1 . 75.36(5) yes
Au1 9_655 Au1 C1 . 75.36(5) yes
Au1 10_556 Au1 C1 . 104.64(5) yes
N1 12_646 Eu1 N1 15_645 92.06(16) yes
N1 12_646 Eu1 N1 14_556 73.92(12) yes
N1 15_645 Eu1 N1 14_556 139.38(6) yes
N1 12_646 Eu1 N1 23_765 139.38(6) yes
N1 15_645 Eu1 N1 23_765 73.92(12) yes
N1 14_556 Eu1 N1 23_765 139.38(6) yes
N1 12_646 Eu1 N1 18_766 73.92(12) yes
N1 15_645 Eu1 N1 18_766 139.38(6) yes
N1 14_556 Eu1 N1 18_766 73.92(12) yes
N1 23_765 Eu1 N1 18_766 92.06(16) yes
N1 12_646 Eu1 O1 22_646 133.97(8) yes
N1 15_645 Eu1 O1 22_646 133.97(8) yes
N1 14_556 Eu1 O1 22_646 69.69(3) yes
N1 23_765 Eu1 O1 22_646 69.69(3) yes
N1 18_766 Eu1 O1 22_646 69.69(3) yes
N1 12_646 Eu1 O1 . 69.69(3) yes
N1 15_645 Eu1 O1 . 69.69(3) yes
N1 14_556 Eu1 O1 . 133.97(8) yes
N1 23_765 Eu1 O1 . 69.69(3) yes
N1 18_766 Eu1 O1 . 69.69(3) yes
N1 12_646 Eu1 N1 . 139.38(6) yes
N1 15_645 Eu1 N1 . 73.92(12) yes
N1 14_556 Eu1 N1 . 92.06(16) yes
N1 23_765 Eu1 N1 . 73.92(12) yes
N1 18_766 Eu1 N1 . 139.38(6) yes
O1 22_646 Eu1 O1 . 120.000 yes
O1 22_646 Eu1 N1 . 69.69(3) yes
O1 . Eu1 N1 . 133.97(8) yes
H11 8_556 O1 Eu1 . 120.0 no
H11 8_556 O1 H11 . 120.0 no
Eu1 . O1 H11 . 120.0 no
Eu1 . N1 C1 . 164.1(4) yes
Au1 . C1 N1 . 177.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 Au1 5_545 3.319 yes
Au1 Au1 5_655 3.319 yes
Au1 Au1 9_655 3.31900(5) yes
Au1 Au1 10_556 3.31900(5) yes
Au1 C1 . 2.000(3) yes
Eu1 N1 12_646 2.553(3) yes
Eu1 N1 15_645 2.553(3) yes
Eu1 N1 14_556 2.553(3) yes
Eu1 N1 23_765 2.553(3) yes
Eu1 N1 18_766 2.553(3) yes
Eu1 O1 22_646 2.435(5) yes
Eu1 O1 . 2.435(5) yes
Eu1 N1 . 2.553(3) yes
O1 H11 8_556 0.950 no
O1 H11 . 0.950 no
N1 C1 . 1.139(4) yes
