#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/68/4316829.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_4316829
loop_
_publ_author_name
'Jeffrey S. Ovens'
'Andrew R. Geisheimer'
'Alexei A. Bokov'
'Zuo-Guang Ye'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Leznoff, Daniel B.
Department of Chemistry
Simon Fraser University
Burnaby, British Columbia
Canada         V5A 1S6
;
_publ_contact_author_email       dleznoff@sfu.ca
_publ_contact_author_fax         +1-778-782-3765
_publ_contact_author_name        'Daniel B. Leznoff'
_publ_contact_author_phone       +1-778-782-4887
_publ_section_title
;
 The Use of Polarizable [AuX2(CN)2]- (X = Br, I) Building Blocks Toward
 the Formation of Birefringent Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9609
_journal_page_last               9616
_journal_paper_doi               10.1021/ic101357y
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C9 H16 Au2 Br4 N8 Ni1 O1.00'
_chemical_formula_sum            'C9 H16 Au2 Br4 N8 Ni O'
_chemical_formula_weight         1024.54
_chemical_name_systematic        ?
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 106.587(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4178(3)
_cell_length_b                   14.1538(6)
_cell_length_c                   10.3633(4)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.51
_cell_volume                     1183.34(8)
_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 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21355
_diffrn_reflns_theta_full        28.378
_diffrn_reflns_theta_max         32.618
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    19.922
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.11
_refine_diff_density_min         -1.45
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1586
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2826
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.0098427
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.02P)² + 0.10P] 
 ,where P=(max(Fo,0) + 2Fc)/3  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1230
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0660
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2986
_reflns_number_total             4381
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.60
_oxford_diffrn_Wilson_scale      532.66
_oxford_refine_ls_r_factor_ref   0.0451
_oxford_refine_ls_scale          0.04942(13)
_oxford_reflns_number_all        4369
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ic101357y_si_001_1.cif
_cod_data_source_block           NiPolymer
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C9 H16 Au2 Br4 N8 Ni1 O1.00'
_cod_database_code               4316829
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z
x,-y+1/2,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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Au1 Au 1.0000 0.5000 0.0000 0.0301 1.0000 Uani S . . . . . .
Au2 Au 0.71336(6) 0.7500 -0.09732(5) 0.0423 1.0000 Uani S T . . . . .
Br1 Br 0.70118(13) 0.49916(7) -0.04420(11) 0.0512 1.0000 Uani . . . . . . .
Br2 Br 1.0067(2) 0.7500 -0.0829(2) 0.0694 1.0000 Uani S T . . . . .
Br3 Br 0.4198(2) 0.7500 -0.1142(2) 0.0729 1.0000 Uani S T . . . . .
Ni1 Ni 1.0000 0.5000 0.5000 0.0341 1.0000 Uani S . . . . . .
O1 O 0.177(3) 0.7500 0.359(3) 0.071(4) 0.512(19) Uiso DS . P . 1 . .
O2 O 0.282(3) 0.7500 0.274(3) 0.071(4) 0.488(19) Uiso DS . P . 2 . .
N1 N 1.0350(12) 0.5074(6) 0.3074(8) 0.0481 1.0000 Uani . . . . . . .
N2 N 0.632(3) 0.7500 -0.4114(18) 0.0933 1.0000 Uani S T . . . . .
N3 N 0.809(2) 0.7500 0.2155(15) 0.0793 1.0000 Uani S T . . . . .
N11 N 0.8082(11) 0.4040(7) 0.4259(9) 0.0569 1.0000 Uani . . . . . . .
N12 N 0.8101(11) 0.5993(7) 0.4364(8) 0.0558 1.0000 Uani . . . . . . .
C1 C 1.0261(12) 0.5042(6) 0.1969(9) 0.0369 1.0000 Uani . . . . . . .
C2 C 0.6636(18) 0.7500 -0.2974(15) 0.0502 1.0000 Uani S T . . . . .
C3 C 0.775(2) 0.7500 0.1049(18) 0.0661 1.0000 Uani S T . . . . .
C4 C 0.299(3) 0.7500 0.373(3) 0.23(2) 1.0000 Uiso DS . . . . . .
C11 C 0.6510(15) 0.4559(13) 0.4025(19) 0.0996 1.0000 Uani . . . . . . .
C12 C 0.6562(17) 0.5487(12) 0.3519(16) 0.0885 1.0000 Uani . . . . . . .
H111 H 0.5602 0.4215 0.3415 0.35(11) 1.0000 Uiso R . . . . . .
H112 H 0.6304 0.4625 0.4897 0.35(11) 1.0000 Uiso R . . . . . .
H113 H 0.8152 0.3542 0.4886 0.11(3) 1.0000 Uiso R . . . . . .
H114 H 0.8136 0.3787 0.3424 0.11(3) 1.0000 Uiso R . . . . . .
H121 H 0.6656 0.5426 0.2613 0.34(11) 1.0000 Uiso R . . . . . .
H122 H 0.5569 0.5841 0.3509 0.34(11) 1.0000 Uiso R . . . . . .
H123 H 0.8424 0.6471 0.3846 0.11(3) 1.0000 Uiso R . . . . . .
H124 H 0.7866 0.6271 0.5123 0.11(3) 1.0000 Uiso R . . . . . .
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'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Br -0.2901 2.4595 17.1789 2.1723 5.2358 16.5796 5.6377 0.2609 3.9851 41.4328
2.9557 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br1 2_765 Au1 . C1 2_765 89.9(3) yes
Br1 2_765 Au1 . Br1 . 179.995 yes
C1 2_765 Au1 . Br1 . 90.1(3) yes
Br1 2_765 Au1 . C1 . 90.1(3) yes
C1 2_765 Au1 . C1 . 179.994 yes
Br1 . Au1 . C1 . 89.9(3) yes
Br2 . Au2 . Br3 . 179.42(6) yes
Br2 . Au2 . C2 . 88.4(4) yes
Br3 . Au2 . C2 . 91.0(4) yes
Br2 . Au2 . C3 . 88.9(5) yes
Br3 . Au2 . C3 . 91.6(5) yes
C2 . Au2 . C3 . 177.3(6) yes
Au1 . Br1 . Br1 2_665 156.03(6) yes
Au2 . Br2 . Br3 1_655 171.65(10) yes
Au2 . Br3 . Br2 1_455 171.07(9) yes
N1 2_766 Ni1 . N12 2_766 88.2(3) yes
N1 2_766 Ni1 . N11 2_766 89.2(3) yes
N12 2_766 Ni1 . N11 2_766 83.1(4) yes
N1 2_766 Ni1 . N1 . 179.995 yes
N12 2_766 Ni1 . N1 . 91.8(3) yes
N11 2_766 Ni1 . N1 . 90.8(3) yes
N1 2_766 Ni1 . N11 . 90.8(3) yes
N12 2_766 Ni1 . N11 . 96.9(4) yes
N11 2_766 Ni1 . N11 . 179.994 yes
N1 . Ni1 . N11 . 89.2(3) yes
N1 2_766 Ni1 . N12 . 91.8(3) yes
N12 2_766 Ni1 . N12 . 179.995 yes
N11 2_766 Ni1 . N12 . 96.9(4) yes
N1 . Ni1 . N12 . 88.2(3) yes
N11 . Ni1 . N12 . 83.1(4) yes
Ni1 . N1 . C1 . 167.6(9) yes
Ni1 . N11 . C11 . 107.6(8) yes
Ni1 . N11 . H113 . 110.0 no
C11 . N11 . H113 . 111.1 no
Ni1 . N11 . H114 . 110.4 no
C11 . N11 . H114 . 108.2 no
H113 . N11 . H114 . 109.5 no
Ni1 . N12 . C12 . 108.3(8) yes
Ni1 . N12 . H123 . 109.9 no
C12 . N12 . H123 . 110.2 no
Ni1 . N12 . H124 . 109.8 no
C12 . N12 . H124 . 109.1 no
H123 . N12 . H124 . 109.5 no
Au1 . C1 . N1 . 177.5(9) yes
Au2 . C2 . N2 . 178.6(16) yes
Au2 . C3 . N3 . 179.8(19) yes
N11 . C11 . C12 . 113.7(11) yes
N11 . C11 . H111 . 111.2 no
C12 . C11 . H111 . 108.9 no
N11 . C11 . H112 . 106.5 no
C12 . C11 . H112 . 106.7 no
H111 . C11 . H112 . 109.6 no
N12 . C12 . C11 . 109.6(11) yes
N12 . C12 . H121 . 107.9 no
C11 . C12 . H121 . 107.2 no
N12 . C12 . H122 . 110.6 no
C11 . C12 . H122 . 111.4 no
H121 . C12 . H122 . 110.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Br1 2_765 2.4247(10) yes
Au1 . C1 2_765 1.990(9) yes
Au1 . Br1 . 2.4247(10) yes
Au1 . C1 . 1.990(9) yes
Au2 . Br2 . 2.4313(16) yes
Au2 . Br3 . 2.4270(18) yes
Au2 . C2 . 1.995(15) yes
Au2 . C3 . 2.010(17) yes
Br1 . Br1 2_665 3.753(2) yes
Br2 . Br3 1_655 3.583(3) yes
Ni1 . N1 2_766 2.101(8) yes
Ni1 . N12 2_766 2.089(8) yes
Ni1 . N11 2_766 2.082(8) yes
Ni1 . N1 . 2.101(8) yes
Ni1 . N11 . 2.082(8) yes
Ni1 . N12 . 2.089(8) yes
O1 . C4 . 0.993(10) yes
O2 . C4 . 0.995(10) yes
N1 . C1 . 1.128(12) yes
N2 . C2 . 1.13(2) yes
N3 . C3 . 1.10(2) yes
N11 . C11 . 1.472(17) yes
N11 . H113 . 0.950 no
N11 . H114 . 0.950 no
N12 . C12 . 1.520(18) yes
N12 . H123 . 0.950 no
N12 . H124 . 0.950 no
C11 . C12 . 1.42(2) yes
C11 . H111 . 0.972 no
C11 . H112 . 0.973 no
C12 . H121 . 0.968 no
C12 . H122 . 0.972 no
