#------------------------------------------------------------------------------
#$Date: 2016-11-29 15:52:50 +0200 (Tue, 29 Nov 2016) $
#$Revision: 188742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/76/1517629.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_1517629
loop_
_publ_author_name
'Ovens, Jeffrey S.'
'Truong, Kimberley N.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Targeting [AuCl2(CN)2]⁻ units as halophilic building blocks in
 coordination polymers
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              127
_journal_page_last               135
_journal_paper_doi               10.1016/j.ica.2013.02.011
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C4 H8 Au2 Cl4 Mn1 N4 O4'
_chemical_formula_sum            'C4 H8 Au2 Cl4 Mn N4 O4'
_chemical_formula_weight         766.81
_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_primary     direct
_cell_angle_alpha                70.780(2)
_cell_angle_beta                 87.154(2)
_cell_angle_gamma                89.710(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6722(3)
_cell_length_b                   6.7949(3)
_cell_length_c                   9.6371(4)
_cell_measurement_reflns_used    7669
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      33.21
_cell_measurement_theta_min      2.24
_cell_volume                     412.03(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3127
_diffrn_reflns_theta_full        27.907
_diffrn_reflns_theta_max         33.223
_diffrn_reflns_theta_min         2.241
_exptl_absorpt_coefficient_mu    19.170
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4157
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_description       block
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.195
_refine_diff_density_max         8.88
_refine_diff_density_min         -2.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0835
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.0006400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.05P)² + 0.00P] 
 ,where P=(max(Fo,0) + 2Fc)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0618
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              10
_reflns_limit_k_min              -9
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2849
_reflns_number_total             3127
_reflns_threshold_expression     I>2.0σ(I)
_cod_data_source_file            ICA-2013-403-127-135-8.cif
_cod_data_source_block           Mn_OH2_Au3Cl-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'C4 H8 Au2 Cl4 Mn1 N4 O4'
_cod_database_code               1517629
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_attached_hydrogens
Au1 Au 0.34737(3) 0.26870(5) -0.53263(2) 0.0233 1.0000 Uani . 0
Mn1 Mn 0.0000 0.0000 0.0000 0.0306 1.0000 Uani S 0
Cl1 Cl 0.6315(3) 0.1924(4) -0.4028(3) 0.0381 1.0000 Uani . 0
Cl2 Cl 0.0630(3) 0.3486(5) -0.6592(2) 0.0406 1.0000 Uani . 0
O1 O 0.1376(15) 0.2632(13) 0.0317(8) 0.0628 1.0000 Uani . 2
O2 O 0.2903(16) -0.1582(15) 0.0390(10) 0.0659 1.0000 Uani . 2
N1 N 0.1028(14) 0.1123(16) -0.2291(8) 0.0393 1.0000 Uani . 0
N2 N 0.6056(15) 0.420(3) -0.8288(10) 0.0585 1.0000 Uani . 0
C1 C 0.1869(12) 0.1712(14) -0.3432(8) 0.0288 1.0000 Uani . 0
C2 C 0.5127(13) 0.3634(17) -0.7228(9) 0.0351 1.0000 Uani . 0
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 0.02680(14) 0.02502(14) 0.01630(13) -0.00484(10) 0.00274(8) 0.00076(10)
Mn1 0.0360(7) 0.0359(7) 0.0174(5) -0.0062(6) 0.0056(5) -0.0019(7)
Cl1 0.0337(8) 0.0439(10) 0.0374(9) -0.0135(9) -0.0081(7) 0.0047(8)
Cl2 0.0330(8) 0.0601(14) 0.0293(8) -0.0149(9) -0.0049(7) 0.0090(9)
O1 0.096(8) 0.055(4) 0.042(5) -0.025(4) 0.023(5) -0.038(5)
O2 0.073(6) 0.065(5) 0.058(5) -0.018(4) -0.001(4) 0.027(5)
N1 0.048(4) 0.044(4) 0.023(3) -0.009(3) 0.008(3) 0.002(4)
N2 0.039(4) 0.096(8) 0.028(3) -0.004(5) 0.007(3) -0.002(5)
C1 0.032(3) 0.030(3) 0.022(3) -0.007(3) 0.006(2) -0.002(3)
C2 0.035(3) 0.045(4) 0.024(3) -0.012(3) 0.000(3) 0.007(4)
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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 '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
Cl1 2_654 Au1 Cl1 2_664 160.04(8) yes
Cl1 2_654 Au1 Cl1 . 91.13(8) yes
Cl1 2_664 Au1 Cl1 . 95.79(8) yes
Cl1 2_654 Au1 Cl2 . 89.86(9) yes
Cl1 2_664 Au1 Cl2 . 83.43(9) yes
Cl1 . Au1 Cl2 . 178.90(7) yes
Cl1 2_654 Au1 C1 . 97.7(3) yes
Cl1 2_664 Au1 C1 . 101.2(3) yes
Cl1 . Au1 C1 . 88.5(2) yes
Cl2 . Au1 C1 . 90.8(2) yes
Cl1 2_654 Au1 C2 . 81.7(3) yes
Cl1 2_664 Au1 C2 . 79.5(3) yes
Cl1 . Au1 C2 . 90.7(3) yes
Cl2 . Au1 C2 . 89.9(3) yes
C1 . Au1 C2 . 179.1(3) yes
O2 2_555 Mn1 N1 2_555 85.7(3) yes
O2 2_555 Mn1 O1 2_555 88.3(4) yes
N1 2_555 Mn1 O1 2_555 89.8(3) yes
O2 2_555 Mn1 O1 . 91.7(4) yes
N1 2_555 Mn1 O1 . 90.2(3) yes
O1 2_555 Mn1 O1 . 179.995 yes
O2 2_555 Mn1 O2 . 179.995 yes
N1 2_555 Mn1 O2 . 94.3(3) yes
O1 2_555 Mn1 O2 . 91.7(4) yes
O1 . Mn1 O2 . 88.3(4) yes
O2 2_555 Mn1 N1 . 94.3(3) yes
N1 2_555 Mn1 N1 . 179.995 yes
O1 2_555 Mn1 N1 . 90.2(3) yes
O1 . Mn1 N1 . 89.8(3) yes
O2 . Mn1 N1 . 85.7(3) yes
Au1 . Cl1 Au1 2_654 88.87(8) yes
Au1 . Cl1 Au1 2_664 84.21(8) yes
Au1 2_654 Cl1 Au1 2_664 160.04(8) yes
Mn1 . N1 C1 . 169.4(8) yes
Au1 . C1 N1 . 176.4(8) yes
Au1 . C2 N2 . 178.7(12) 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 Cl1 2_654 3.391(3) yes
Au1 Cl1 2_664 3.509(3) yes
Au1 Cl1 . 2.286(2) yes
Au1 Cl2 . 2.273(2) yes
Au1 C1 . 1.983(7) yes
Au1 C2 . 2.005(8) yes
Mn1 O2 2_555 2.199(9) yes
Mn1 N1 2_555 2.161(7) yes
Mn1 O1 2_555 2.131(7) yes
Mn1 O1 . 2.131(7) yes
Mn1 O2 . 2.199(9) yes
Mn1 N1 . 2.161(7) yes
N1 C1 . 1.156(10) yes
N2 C2 . 1.121(12) yes
