#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/55/4105502.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_4105502
loop_
_publ_author_name
'Michael J. Katz'
'Daniel B. Leznoff'
_publ_contact_author_address
; 
Daniel B. Leznoff
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
;
 Highly Birefringent Cyanoaurate Coordination Polymers: The Effect of
 Polarizable C-X Bonds (X = Cl, Br)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18435
_journal_page_last               18444
_journal_paper_doi               10.1021/ja907519c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C19 H10 Au2 Br1 Mn1 N7'
_chemical_formula_sum            'C19 H10 Au2 Br Mn N7'
_chemical_formula_weight         865.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 113.855(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4193(15)
_cell_length_b                   25.448(4)
_cell_length_c                   9.8955(16)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.488
_cell_measurement_theta_min      1.600
_cell_volume                     2169.3(6)
_computing_cell_refinement       ' Bruker SMART APEX II'
_computing_data_collection       ' Bruker SMART APEX II'
_computing_data_reduction        ' Bruker SMART APEX II'
_computing_molecular_graphics    ORTEP/PovRay
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    ' SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25479
_diffrn_reflns_theta_full        27.063
_diffrn_reflns_theta_max         28.488
_diffrn_reflns_theta_min         1.600
_exptl_absorpt_coefficient_mu    15.928
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_description       plate
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.6134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002485
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.01P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0265
_refine_ls_wR_factor_gt          0.0212
_refine_ls_wR_factor_ref         0.0205
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3510
_reflns_number_total             5207
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.25
_oxford_diffrn_Wilson_scale      275.70
_oxford_refine_ls_r_factor_ref   0.0209
_oxford_refine_ls_scale          0.06344(4)
_oxford_reflns_number_all        5207
_oxford_reflns_threshold_expression_ref I>2.5\s(I)
_cod_data_source_file            ja907519c_si_001_5.cif
_cod_data_source_block           Mn(BrTerpy)[Au(CN)2]2
_cod_original_cell_volume        2169.4(6)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C19 H10 Au2 Br1 Mn1 N7'
_cod_database_code               4105502
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Mn1 Mn -0.15104(8) 0.61263(3) -0.23107(8) 0.0347 1.0000 Uani .
Au1 Au 0.32852(2) 0.612664(9) 0.28006(2) 0.0418 1.0000 Uani .
Au2 Au -0.40486(3) 0.457317(9) -0.05856(3) 0.0447 1.0000 Uani .
Br1 Br 0.31169(8) 0.75198(3) -0.48947(8) 0.0683 1.0000 Uani .
N3 N 0.0092(5) 0.55436(18) -0.2781(5) 0.0433 1.0000 Uani .
N4 N 0.0008(5) 0.65693(17) -0.3150(5) 0.0356 1.0000 Uani .
N5 N -0.2015(5) 0.69929(17) -0.2257(4) 0.0379 1.0000 Uani .
N11 N 0.0127(5) 0.61963(19) 0.0070(5) 0.0497 1.0000 Uani .
N12 N 0.6510(6) 0.60934(19) 0.5478(5) 0.0522 1.0000 Uani .
N21 N -0.2757(6) 0.5544(2) -0.1650(6) 0.0568 1.0000 Uani .
N22 N -0.4849(8) 0.3520(3) 0.0554(8) 0.0848 1.0000 Uani .
C11 C 0.1248(6) 0.6171(2) 0.1103(6) 0.0397 1.0000 Uani .
C12 C 0.5317(6) 0.6102(2) 0.4508(6) 0.0436 1.0000 Uani .
C21 C -0.3287(7) 0.5201(2) -0.1283(7) 0.0492 1.0000 Uani .
C22 C -0.4620(7) 0.3913(3) 0.0119(7) 0.0547 1.0000 Uani .
C31 C 0.0118(7) 0.5030(2) -0.2501(7) 0.0563 1.0000 Uani .
C32 C 0.1104(8) 0.4680(3) -0.2782(7) 0.0621 1.0000 Uani .
C33 C 0.2097(8) 0.4875(3) -0.3341(7) 0.0648 1.0000 Uani .
C34 C 0.2120(7) 0.5408(3) -0.3592(7) 0.0583 1.0000 Uani .
C35 C 0.1105(6) 0.5736(2) -0.3305(6) 0.0415 1.0000 Uani .
C41 C 0.1051(6) 0.6316(2) -0.3526(6) 0.0421 1.0000 Uani .
C42 C 0.2008(7) 0.6585(3) -0.4055(6) 0.0506 1.0000 Uani .
C43 C 0.1847(7) 0.7121(3) -0.4206(6) 0.0504 1.0000 Uani .
C44 C 0.0792(6) 0.7384(2) -0.3822(6) 0.0438 1.0000 Uani .
C45 C -0.0098(6) 0.7093(2) -0.3269(5) 0.0370 1.0000 Uani .
C51 C -0.1246(6) 0.7338(2) -0.2764(6) 0.0377 1.0000 Uani .
C52 C -0.1483(7) 0.7873(2) -0.2760(7) 0.0524 1.0000 Uani .
C53 C -0.2524(8) 0.8067(2) -0.2219(7) 0.0562 1.0000 Uani .
C54 C -0.3290(7) 0.7724(2) -0.1693(7) 0.0548 1.0000 Uani .
C55 C -0.3012(7) 0.7193(2) -0.1746(6) 0.0471 1.0000 Uani .
H311 H -0.0557 0.4899 -0.2082 0.055(6) 1.0000 Uiso R
H321 H 0.1085 0.4317 -0.2583 0.062(6) 1.0000 Uiso R
H331 H 0.2772 0.4650 -0.3554 0.064(6) 1.0000 Uiso R
H341 H 0.2814 0.5553 -0.3964 0.061(6) 1.0000 Uiso R
H421 H 0.2752 0.6406 -0.4305 0.051(6) 1.0000 Uiso R
H441 H 0.0681 0.7754 -0.3932 0.044(6) 1.0000 Uiso R
H521 H -0.0943 0.8110 -0.3116 0.053(6) 1.0000 Uiso R
H531 H -0.2713 0.8429 -0.2226 0.058(6) 1.0000 Uiso R
H541 H -0.3997 0.7844 -0.1308 0.057(6) 1.0000 Uiso R
H551 H -0.3534 0.6951 -0.1403 0.048(6) 1.0000 Uiso R
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
N12 1_454 Mn1 N3 . 97.71(17) yes
N12 1_454 Mn1 N4 . 93.50(17) yes
N3 . Mn1 N4 . 71.18(16) yes
N12 1_454 Mn1 N5 . 87.68(17) yes
N3 . Mn1 N5 . 142.86(17) yes
N4 . Mn1 N5 . 71.83(16) yes
N12 1_454 Mn1 N11 . 168.99(18) yes
N3 . Mn1 N11 . 92.00(16) yes
N4 . Mn1 N11 . 94.53(17) yes
N5 . Mn1 N11 . 87.68(16) yes
N12 1_454 Mn1 N21 . 85.99(19) yes
N3 . Mn1 N21 . 95.82(19) yes
N4 . Mn1 N21 . 166.83(18) yes
N5 . Mn1 N21 . 121.26(18) yes
N11 . Mn1 N21 . 87.90(19) yes
Au2 2_565 Au1 C11 . 81.74(16) yes
Au2 2_565 Au1 C12 . 99.39(16) yes
C11 . Au1 C12 . 178.5(2) yes
Au1 2_565 Au2 Au2 2_465 158.486(13) yes
Au1 2_565 Au2 C21 . 89.83(17) yes
Au2 2_465 Au2 C21 . 85.20(17) yes
Au1 2_565 Au2 C22 . 86.32(18) yes
Au2 2_465 Au2 C22 . 99.85(18) yes
C21 . Au2 C22 . 174.4(2) yes
Mn1 . N3 C31 . 123.3(4) yes
Mn1 . N3 C35 . 118.0(4) yes
C31 . N3 C35 . 118.6(5) yes
Mn1 . N4 C41 . 120.7(4) yes
Mn1 . N4 C45 . 120.0(4) yes
C41 . N4 C45 . 119.3(5) yes
Mn1 . N5 C51 . 118.2(3) yes
Mn1 . N5 C55 . 124.6(4) yes
C51 . N5 C55 . 117.2(5) yes
Mn1 . N11 C11 . 159.3(5) yes
Mn1 1_656 N12 C12 . 165.7(5) yes
Mn1 . N21 C21 . 172.6(5) yes
Au1 . C11 N11 . 175.6(5) yes
Au1 . C12 N12 . 178.4(5) yes
Au2 . C21 N21 . 175.4(6) yes
Au2 . C22 N22 . 175.3(6) yes
N3 . C31 C32 . 122.8(7) yes
N3 . C31 H311 . 118.4 no
C32 . C31 H311 . 118.8 no
C31 . C32 C33 . 118.2(6) yes
C31 . C32 H321 . 120.8 no
C33 . C32 H321 . 121.0 no
C32 . C33 C34 . 119.7(6) yes
C32 . C33 H331 . 120.4 no
C34 . C33 H331 . 119.9 no
C33 . C34 C35 . 119.6(6) yes
C33 . C34 H341 . 121.0 no
C35 . C34 H341 . 119.4 no
C34 . C35 N3 . 121.1(6) yes
C34 . C35 C41 . 123.5(6) yes
N3 . C35 C41 . 115.3(5) yes
C35 . C41 N4 . 114.8(5) yes
C35 . C41 C42 . 123.6(5) yes
N4 . C41 C42 . 121.6(5) yes
C41 . C42 C43 . 118.0(6) yes
C41 . C42 H421 . 121.2 no
C43 . C42 H421 . 120.8 no
Br1 . C43 C42 . 120.8(5) yes
Br1 . C43 C44 . 118.1(5) yes
C42 . C43 C44 . 121.0(6) yes
C43 . C44 C45 . 117.9(5) yes
C43 . C44 H441 . 120.7 no
C45 . C44 H441 . 121.4 no
C44 . C45 N4 . 122.2(5) yes
C44 . C45 C51 . 122.8(5) yes
N4 . C45 C51 . 115.0(5) yes
C45 . C51 N5 . 114.9(5) yes
C45 . C51 C52 . 123.4(5) yes
N5 . C51 C52 . 121.7(5) yes
C51 . C52 C53 . 119.6(6) yes
C51 . C52 H521 . 121.1 no
C53 . C52 H521 . 119.3 no
C52 . C53 C54 . 119.0(6) yes
C52 . C53 H531 . 120.7 no
C54 . C53 H531 . 120.3 no
C53 . C54 C55 . 118.4(6) yes
C53 . C54 H541 . 121.0 no
C55 . C54 H541 . 120.6 no
C54 . C55 N5 . 124.1(6) yes
C54 . C55 H551 . 119.8 no
N5 . C55 H551 . 116.1 no
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
Mn1 N12 1_454 2.230(4) yes
Mn1 N3 . 2.294(5) yes
Mn1 N4 . 2.228(4) yes
Mn1 N5 . 2.261(4) yes
Mn1 N11 . 2.241(5) yes
Mn1 N21 . 2.150(5) yes
Au1 Au2 2_565 3.1253(5) yes
Au1 C11 . 1.977(5) yes
Au1 C12 . 1.976(5) yes
Au2 Au2 2_465 3.3098(6) yes
Au2 C21 . 1.987(6) yes
Au2 C22 . 1.974(7) yes
Br1 C43 . 1.893(6) yes
N3 C31 . 1.334(7) yes
N3 C35 . 1.348(7) yes
N4 C41 . 1.348(6) yes
N4 C45 . 1.337(6) yes
N5 C51 . 1.357(6) yes
N5 C55 . 1.334(6) yes
N11 C11 . 1.136(6) yes
N12 C12 . 1.146(6) yes
N21 C21 . 1.135(7) yes
N22 C22 . 1.145(8) yes
C31 C32 . 1.393(8) yes
C31 H311 . 0.948 no
C32 C33 . 1.359(9) yes
C32 H321 . 0.947 no
C33 C34 . 1.381(9) yes
C33 H331 . 0.942 no
C34 C35 . 1.381(7) yes
C34 H341 . 0.946 no
C35 C41 . 1.491(8) yes
C41 C42 . 1.392(8) yes
C42 C43 . 1.373(8) yes
C42 H421 . 0.950 no
C43 C44 . 1.374(8) yes
C44 C45 . 1.387(7) yes
C44 H441 . 0.949 no
C45 C51 . 1.498(7) yes
C51 C52 . 1.382(8) yes
C52 C53 . 1.384(8) yes
C52 H521 . 0.943 no
C53 C54 . 1.364(8) yes
C53 H531 . 0.938 no
C54 C55 . 1.380(8) yes
C54 H541 . 0.943 no
C55 H551 . 0.933 no
