#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343405.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_4343405
loop_
_publ_author_name
'Thompson, John R.'
'Katz, Michael J.'
'Williams, Vance E.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Structural Design Parameters for Highly Birefringent Coordination
 Polymers.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6462
_journal_page_last               6471
_journal_paper_doi               10.1021/acs.inorgchem.5b00749
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C38 H24 Au2 Cl4 In2 N10 O'
_chemical_formula_sum            'C38 H24 Au2 Cl4 In2 N10 O'
_chemical_formula_weight         1400.03
_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   mixed
_cell_angle_alpha                90
_cell_angle_beta                 99.250(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3968(9)
_cell_length_b                   25.703(2)
_cell_length_c                   7.1857(5)
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.41
_cell_volume                     2077.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.649
_diffrn_measured_fraction_theta_max 0.666
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            13774
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20.813
_diffrn_reflns_theta_min         1.585
_exptl_absorpt_coefficient_mu    8.438
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.238
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.169
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.047
_refine_diff_density_max         4.026
_refine_diff_density_min         -5.262
_refine_ls_extinction_coef       0.0008(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   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2181
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_gt           0.1892
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0651P)²+669.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4074
_refine_ls_wR_factor_ref         0.4106
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2031
_reflns_number_total             2181
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00749_si_002.cif
_cod_data_source_block           InphenpyClAu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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.

'_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343402--4343407.cif.
;
_cod_original_cell_volume        2077.6(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4343405
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.3914(4) 0.14680(17) 0.6006(5) 0.0998(18) Uani 1 1 d . U . . .
O1 O 0.196(5) 0.664(2) 0.381(8) 0.011(13) Uani 0.5 1 d . U P . .
In1 In 0.3930(3) 0.47050(16) 0.6083(5) 0.0322(12) Uani 1 1 d . U . . .
Cl1 Cl 0.3254(12) 0.4866(6) 0.9058(19) 0.040(3) Uani 1 1 d . U . . .
N4 N 0.149(7) 0.156(3) 0.403(10) 0.097(15) Uani 1 1 d . U . . .
N5 N 0.640(7) 0.150(3) 0.807(10) 0.096(14) Uani 1 1 d . U . . .
N1 N 0.217(2) 0.5005(11) 0.448(4) 0.033(5) Uani 1 1 d G U . . .
C1 C 0.190(2) 0.5530(10) 0.424(4) 0.032(7) Uani 1 1 d G U . . .
H1 H 0.2451 0.5787 0.4765 0.039 Uiso 1 1 calc R U . . .
C2 C 0.081(3) 0.5679(9) 0.322(5) 0.034(7) Uani 1 1 d G U . . .
H2 H 0.0617 0.6037 0.3048 0.041 Uiso 1 1 calc R U . . .
C3 C 0.000(2) 0.5303(12) 0.244(5) 0.036(7) Uani 1 1 d DG U . . .
H3 H -0.0749 0.5404 0.1746 0.044 Uiso 1 1 calc R U . . .
C4 C 0.027(2) 0.4778(11) 0.269(5) 0.037(6) Uani 1 1 d DG U . . .
C5 C 0.136(3) 0.4629(9) 0.371(5) 0.034(6) Uani 1 1 d DG U . . .
N2 N 0.274(2) 0.4058(10) 0.507(5) 0.038(5) Uani 1 1 d G U . . .
C6 C 0.161(3) 0.4131(10) 0.408(5) 0.038(6) Uani 1 1 d DG U . . .
C7 C 0.091(2) 0.3704(13) 0.343(5) 0.041(6) Uani 1 1 d DG U . . .
C8 C 0.135(3) 0.3204(11) 0.377(5) 0.044(7) Uani 1 1 d DG U . . .
H8 H 0.0878 0.2912 0.3323 0.053 Uiso 1 1 calc R U . . .
C9 C 0.249(3) 0.3130(9) 0.476(5) 0.041(6) Uani 1 1 d DG U . . .
C10 C 0.319(2) 0.3557(12) 0.541(5) 0.040(6) Uani 1 1 d G U . . .
N3 N 0.491(2) 0.3930(9) 0.693(5) 0.039(5) Uani 1 1 d G U . . .
C11 C 0.433(2) 0.3471(12) 0.632(5) 0.041(6) Uani 1 1 d G U . . .
C12 C 0.490(3) 0.2996(10) 0.669(5) 0.041(6) Uani 1 1 d DG U . . .
C13 C 0.605(3) 0.2980(9) 0.769(5) 0.034(6) Uani 1 1 d G U . . .
H13 H 0.6440 0.2655 0.7949 0.040 Uiso 1 1 calc R U . . .
C14 C 0.663(2) 0.3439(12) 0.831(4) 0.031(7) Uani 1 1 d G U . . .
H14 H 0.7415 0.3428 0.8988 0.037 Uiso 1 1 calc R U . . .
C15 C 0.606(3) 0.3914(9) 0.793(5) 0.035(7) Uani 1 1 d G U . . .
H15 H 0.6453 0.4228 0.8350 0.042 Uiso 1 1 calc R U . . .
Cl2 Cl 0.540(2) 0.5213(10) 0.661(4) 0.096(6) Uani 1 1 d . U . . .
C16 C -0.043(5) 0.4343(16) 0.214(10) 0.040(5) Uani 0.77(6) 1 d D U P A 1
H16 H -0.1198 0.4422 0.1471 0.048 Uiso 0.77(6) 1 calc R U P A 1
C17 C -0.020(4) 0.381(2) 0.238(9) 0.040(5) Uani 0.77(6) 1 d D U P A 1
H17 H -0.0753 0.3551 0.1889 0.048 Uiso 0.77(6) 1 calc R U P A 1
H12 H 0.43(4) 0.272(13) 0.65(4) 0.048 Uiso 0.77(6) 1 d D U P A 1
H9 H 0.28(6) 0.280(6) 0.52(5) 0.048 Uiso 0.77(6) 1 d D U P A 1
C19 C 0.409(13) 0.259(5) 0.64(3) 0.040(5) Uani 0.23(6) 1 d D U P A 2
H19 H 0.4317 0.2257 0.6979 0.048 Uiso 0.23(6) 1 calc R U P A 2
C18 C 0.295(17) 0.265(3) 0.54(3) 0.040(5) Uani 0.23(6) 1 d D U P A 2
H18 H 0.2462 0.2355 0.5193 0.048 Uiso 0.23(6) 1 calc R U P A 2
H4 H -0.024(19) 0.452(2) 0.20(5) 0.048 Uiso 0.23(6) 1 d D U P A 2
H7 H 0.009(9) 0.375(2) 0.29(5) 0.048 Uiso 0.23(6) 1 d D U P A 2
C20 C 0.276(11) 0.143(4) 0.513(15) 0.110(11) Uani 1 1 d . U . . .
C21 C 0.542(10) 0.152(4) 0.732(15) 0.108(12) Uani 1 1 d . U . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
In In -0.7276 1.3100 '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'
H H 0.0000 0.0000 '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
C20 Au1 C21 176(5) . .
Cl2 In1 N2 163.4(11) . .
Cl2 In1 Cl2 73.8(11) . 3_666
N2 In1 Cl2 93.6(11) . 3_666
Cl2 In1 N1 119.3(10) . .
N2 In1 N1 69.2(11) . .
Cl2 In1 N1 85.7(11) 3_666 .
Cl2 In1 N3 98.7(10) . .
N2 In1 N3 71.3(11) . .
Cl2 In1 N3 95.4(11) 3_666 .
N1 In1 N3 140.4(11) . .
Cl2 In1 Cl1 95.2(8) . .
N2 In1 Cl1 99.1(10) . .
Cl2 In1 Cl1 164.6(7) 3_666 .
N1 In1 Cl1 90.6(9) . .
N3 In1 Cl1 97.0(9) . .
C1 N1 C5 120.0 . .
C1 N1 In1 123.8(15) . .
C5 N1 In1 116.2(15) . .
C2 C1 N1 120.0 . .
C2 C1 H1 120.0 . .
N1 C1 H1 120.0 . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C16 129(3) . .
C5 C4 C16 111(3) . .
C3 C4 H4 120(2) . .
C5 C4 H4 120(2) . .
C6 C5 C4 121(2) . .
C6 C5 N1 119(2) . .
C4 C5 N1 120.0 . .
C6 N2 C10 120.0 . .
C6 N2 In1 122.8(16) . .
C10 N2 In1 117.2(16) . .
C5 C6 C7 127(2) . .
C5 C6 N2 112(2) . .
C7 C6 N2 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 C17 116(3) . .
C8 C7 C17 124(3) . .
C6 C7 H7 120(3) . .
C8 C7 H7 120(3) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C18 C9 C8 125(8) . .
C18 C9 C10 115(8) . .
C8 C9 C10 120.0 . .
C8 C9 H9 122(10) . .
C10 C9 H9 117(10) . .
C11 C10 C9 118(3) . .
C11 C10 N2 121(3) . .
C9 C10 N2 120.0 . .
C11 N3 C15 120.0 . .
C11 N3 In1 117.6(15) . .
C15 N3 In1 122.3(15) . .
C10 C11 C12 128(2) . .
C10 C11 N3 112(2) . .
C12 C11 N3 120.0 . .
C19 C12 C11 111(8) . .
C19 C12 C13 127(8) . .
C11 C12 C13 120.0 . .
C11 C12 H12 110(10) . .
C13 C12 H12 128(10) . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C14 C15 N3 120.0 . .
C14 C15 H15 120.0 . .
N3 C15 H15 120.0 . .
In1 Cl2 In1 106.2(11) . 3_666
C17 C16 C4 131(5) . .
C17 C16 H16 114.3 . .
C4 C16 H16 114.3 . .
C16 C17 C7 114(5) . .
C16 C17 H17 123.2 . .
C7 C17 H17 123.2 . .
C12 C19 C18 121(10) . .
C12 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C9 C18 C19 124(10) . .
C9 C18 H18 118.0 . .
C19 C18 H18 118.0 . .
Au1 C20 N4 163(9) . .
N5 C21 Au1 172(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C20 1.37(12) .
Au1 C21 1.82(11) .
In1 Cl2 2.11(2) .
In1 N2 2.19(2) .
In1 Cl2 2.20(2) 3_666
In1 N1 2.28(2) .
In1 N3 2.32(2) .
In1 Cl1 2.421(14) .
N4 C20 1.57(13) .
N5 C21 1.17(11) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 H1 0.9500 .
C2 C3 1.3900 .
C2 H2 0.9500 .
C3 C4 1.3900 .
C3 H3 0.9500 .
C4 C5 1.3900 .
C4 C16 1.396(19) .
C4 H4 0.95(2) .
C5 C6 1.33(3) .
N2 C6 1.3900 .
N2 C10 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C7 C17 1.393(19) .
C7 H7 0.953(19) .
C8 C9 1.3900 .
C8 H8 0.9500 .
C9 C18 1.39(2) .
C9 C10 1.3900 .
C9 H9 0.95(3) .
C10 C11 1.37(3) .
N3 C11 1.3900 .
N3 C15 1.3900 .
C11 C12 1.3900 .
C12 C19 1.39(2) .
C12 C13 1.3900 .
C12 H12 0.95(2) .
C13 C14 1.3900 .
C13 H13 0.9500 .
C14 C15 1.3900 .
C14 H14 0.9500 .
C15 H15 0.9500 .
Cl2 In1 2.20(2) 3_666
C16 C17 1.391(19) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C19 C18 1.39(2) .
C19 H19 0.9500 .
C18 H18 0.9500 .
