#------------------------------------------------------------------------------
#$Date: 2015-09-28 18:21:03 +0300 (Mon, 28 Sep 2015) $
#$Revision: 158826 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000358.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_4000358
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034709r
_journal_year                    2004
_chemical_formula_sum            'C27 H18 In N3 O3'
_chemical_formula_weight         547.26
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                108.763(6)
_cell_angle_beta                 97.664(6)
_cell_angle_gamma                90.375(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4815(6)
_cell_length_b                   10.3948(7)
_cell_length_c                   13.2348(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1093.43(13)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7871
_diffrn_reflns_theta_max         35.88
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.117
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_refine_ls_extinction_coef       0.223(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0902P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1259
_reflns_number_gt                6611
_reflns_number_total             7871
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000358
_cod_struct_determination_method 'single crystal'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.215486(17) 0.306239(14) 0.246273(11) 0.04169(8) Uani 1 1 d . . .
N1A N 0.4289(2) 0.1911(2) 0.18586(17) 0.0460(4) Uani 1 1 d . . .
C2A C 0.5221(3) 0.2105(3) 0.1192(2) 0.0560(6) Uani 1 1 d . . .
H2A H 0.5037 0.2823 0.0925 0.067 Uiso 1 1 calc R . .
C3A C 0.6472(4) 0.1274(4) 0.0873(3) 0.0684(9) Uani 1 1 d . . .
H3A H 0.7111 0.1437 0.0404 0.082 Uiso 1 1 calc R . .
C4A C 0.6735(4) 0.0226(4) 0.1261(3) 0.0724(10) Uani 1 1 d . . .
H4A H 0.7569 -0.0332 0.1058 0.087 Uiso 1 1 calc R . .
C5A C 0.4244(3) 0.0034(3) 0.8028(3) 0.0596(7) Uani 1 1 d . . .
C6A C 0.4042(5) 0.1098(3) 0.7580(4) 0.0790(11) Uani 1 1 d . . .
H6A H 0.3259 0.1717 0.7771 0.095 Uiso 1 1 calc R . .
C7A C 0.5007(5) 0.1203(3) 0.6870(4) 0.0726(10) Uani 1 1 d . . .
H7A H 0.4865 0.1904 0.6579 0.087 Uiso 1 1 calc R . .
C8A C 0.6229(4) 0.0290(3) 0.6549(3) 0.0608(7) Uani 1 1 d . . .
H8A H 0.6843 0.0383 0.6043 0.073 Uiso 1 1 calc R . .
C9A C 0.3500(3) 0.0751(2) 0.2998(2) 0.0474(5) Uani 1 1 d . . .
C10A C 0.4518(3) 0.0869(2) 0.2265(2) 0.0464(5) Uani 1 1 d . . .
O11A O 0.2362(2) 0.1591(2) 0.32575(17) 0.0547(4) Uani 1 1 d . . .
N1B N 0.2272(3) 0.41844(19) 0.12470(16) 0.0431(4) Uani 1 1 d . . .
C2B C 0.3099(4) 0.5321(3) 0.1360(2) 0.0542(6) Uani 1 1 d . . .
H2B H 0.3662 0.5802 0.2031 0.065 Uiso 1 1 calc R . .
C3B C 0.3150(4) 0.5822(3) 0.0493(3) 0.0613(7) Uani 1 1 d . . .
H3B H 0.3747 0.6616 0.0590 0.074 Uiso 1 1 calc R . .
C4B C 0.7676(4) 0.4865(3) 0.0475(3) 0.0589(6) Uani 1 1 d . . .
H4B H 0.7654 0.4534 0.1048 0.071 Uiso 1 1 calc R . .
C5B C 0.1418(3) 0.3915(3) 0.9364(2) 0.0488(5) Uani 1 1 d . . .
C6B C 0.0538(4) 0.3123(4) 0.8378(2) 0.0603(7) Uani 1 1 d . . .
H6B H 0.0507 0.3389 0.7769 0.072 Uiso 1 1 calc R . .
C7B C 0.0273(3) 0.8047(4) 0.1673(2) 0.0619(7) Uani 1 1 d . . .
H7B H 0.0834 0.8577 0.2330 0.074 Uiso 1 1 calc R . .
C8B C 0.0290(3) 0.8473(3) 0.0774(2) 0.0516(5) Uani 1 1 d . . .
H8B H 0.0865 0.9272 0.0848 0.062 Uiso 1 1 calc R . .
C9B C 0.0531(2) 0.2268(2) 0.02252(18) 0.0416(4) Uani 1 1 d . . .
C10B C 0.1424(2) 0.3484(2) 0.02784(17) 0.0399(4) Uani 1 1 d . . .
O11B O 0.0537(2) 0.19165(17) 0.10931(14) 0.0467(3) Uani 1 1 d . . .
N1C N 0.0286(2) 0.4348(2) 0.32868(15) 0.0392(3) Uani 1 1 d . . .
C2C C 0.1279(3) 0.5888(3) 0.68588(19) 0.0455(4) Uani 1 1 d . . .
H2C H 0.1713 0.6730 0.7318 0.055 Uiso 1 1 calc R . .
C3C C 0.2296(3) 0.4922(3) 0.6350(2) 0.0510(5) Uani 1 1 d . . .
H3C H 0.3388 0.5121 0.6463 0.061 Uiso 1 1 calc R . .
C4C C 0.1670(3) 0.3679(3) 0.5684(2) 0.0515(5) Uani 1 1 d . . .
H4C H 0.2340 0.3020 0.5348 0.062 Uiso 1 1 calc R . .
C5C C 0.0002(3) 0.6611(2) 0.44966(18) 0.0454(4) Uani 1 1 d . . .
C6C C 0.0751(4) 0.7856(3) 0.5195(2) 0.0587(6) Uani 1 1 d . . .
H6C H 0.0150 0.8559 0.5553 0.070 Uiso 1 1 calc R . .
C7C C 0.7613(4) 0.1991(3) 0.4665(2) 0.0629(7) Uani 1 1 d . . .
H7C H 0.7119 0.1165 0.4217 0.076 Uiso 1 1 calc R . .
C8C C 0.6672(3) 0.3029(3) 0.5170(2) 0.0568(6) Uani 1 1 d . . .
H8C H 0.5569 0.2892 0.5028 0.068 Uiso 1 1 calc R . .
C9C C 0.2659(3) 0.5735(2) 0.41186(17) 0.0439(4) Uani 1 1 d . . .
C10C C 0.0945(2) 0.5567(2) 0.39611(15) 0.0391(4) Uani 1 1 d . . .
O11C O 0.3511(2) 0.4733(2) 0.36154(15) 0.0525(4) Uani 1 1 d . . .
