#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:48:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179541 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/10/4501087.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_4501087
loop_
_publ_author_name
'Roy, Sandipan'
'Biradha, Kumar'
_publ_section_title
;
 Two-Component Supramolecular Organic Hosts as Colorimetric Indicators for
 Aromatic Guests: Visual Molecular Recognition via Cation−π
 Interactions
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4120
_journal_paper_doi               10.1021/cg200690c
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C48 H36 N2 O18'
_chemical_formula_weight         928.79
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.319(3)
_cell_angle_beta                 96.264(3)
_cell_angle_gamma                106.516(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1441(7)
_cell_length_b                   12.4229(11)
_cell_length_c                   12.5539(17)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.83
_cell_volume                     1082.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker CCD APEX 2'
_diffrn_measurement_method       hemisphere
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13306
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                3262
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200690c_si_002.cif
_cod_data_source_block           7
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4501087
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
O11 O 0.07066(18) 0.53881(16) 0.15633(17) 0.0800(5) Uani 1 1 d .
O12 O 0.25047(18) 0.67085(13) 0.10696(13) 0.0629(4) Uani 1 1 d .
H12O H 0.157(3) 0.7014(17) 0.1095(15) 0.050 Uiso 1 1 d .
O13 O 0.36415(17) 0.17500(11) 0.13684(11) 0.0570(3) Uani 1 1 d .
O14 O 0.53748(15) 0.30470(12) 0.31828(10) 0.0525(3) Uani 1 1 d .
C11 C 0.33757(18) 0.43028(14) 0.17544(12) 0.0369(3) Uani 1 1 d .
C12 C 0.35946(19) 0.53341(14) 0.15056(12) 0.0382(4) Uani 1 1 d .
C13 C 0.5246(2) 0.59635(15) 0.14017(13) 0.0430(4) Uani 1 1 d .
H13 H 0.5392 0.6644 0.1232 0.052 Uiso 1 1 calc R
C14 C 0.6656(2) 0.55909(16) 0.15474(14) 0.0475(4) Uani 1 1 d .
H14 H 0.7746 0.6021 0.1479 0.057 Uiso 1 1 calc R
C15 C 0.6460(2) 0.45801(16) 0.17957(14) 0.0457(4) Uani 1 1 d .
H15 H 0.7417 0.4333 0.1900 0.055 Uiso 1 1 calc R
C16 C 0.48217(19) 0.39330(14) 0.18895(13) 0.0399(4) Uani 1 1 d .
C17 C 0.2105(2) 0.57867(15) 0.13802(14) 0.0434(4) Uani 1 1 d .
C18 C 0.4604(2) 0.28349(15) 0.21646(14) 0.0422(4) Uani 1 1 d .
O21 O 0.3621(2) 0.57619(16) 0.41209(12) 0.0998(7) Uani 1 1 d .
O22 O 0.22647(19) 0.48330(14) 0.51003(12) 0.0666(4) Uani 1 1 d .
H22O H 0.308(3) 0.5511(19) 0.5695(18) 0.050 Uiso 1 1 d .
O23 O 0.21074(17) 0.17139(13) -0.05098(11) 0.0590(4) Uani 1 1 d .
H23O H 0.275(2) 0.1692(16) 0.0262(16) 0.050 Uiso 1 1 d .
O24 O -0.00430(17) 0.22040(12) -0.11619(10) 0.0575(3) Uani 1 1 d .
C21 C 0.16582(19) 0.35629(14) 0.18813(13) 0.0381(3) Uani 1 1 d .
C22 C 0.12576(19) 0.38143(14) 0.29944(14) 0.0400(4) Uani 1 1 d .
C23 C -0.0323(2) 0.30562(17) 0.30611(16) 0.0499(4) Uani 1 1 d .
H23 H -0.0573 0.3222 0.3803 0.060 Uiso 1 1 calc R
C24 C -0.1517(2) 0.20676(18) 0.20443(18) 0.0596(5) Uani 1 1 d .
H24 H -0.2579 0.1581 0.2097 0.072 Uiso 1 1 calc R
C25 C -0.1132(2) 0.18022(17) 0.09470(17) 0.0567(5) Uani 1 1 d .
H25 H -0.1938 0.1134 0.0258 0.068 Uiso 1 1 calc R
C26 C 0.0452(2) 0.25269(15) 0.08630(14) 0.0436(4) Uani 1 1 d .
C27 C 0.2502(2) 0.48968(15) 0.41117(14) 0.0435(4) Uani 1 1 d .
C28 C 0.0833(2) 0.21447(15) -0.03485(14) 0.0454(4) Uani 1 1 d .
N1 N 0.3114(2) 0.20351(17) 0.43344(17) 0.0640(5) Uani 1 1 d .
H1N H 0.420(5) 0.263(3) 0.408(3) 0.144(12) Uiso 1 1 d .
C1 C 0.2942(4) 0.2381(3) 0.5434(2) 0.1035(10) Uani 1 1 d .
H1 H 0.3667 0.3169 0.6033 0.124 Uiso 1 1 calc R
C2 C 0.1709(3) 0.1596(2) 0.5710(2) 0.0881(8) Uani 1 1 d .
H2 H 0.1601 0.1856 0.6495 0.106 Uiso 1 1 calc R
C3 C 0.0641(2) 0.04424(15) 0.48508(14) 0.0462(4) Uani 1 1 d .
C4 C 0.0829(4) 0.0140(2) 0.37151(19) 0.0899(8) Uani 1 1 d .
H4 H 0.0094 -0.0629 0.3091 0.108 Uiso 1 1 calc R
C5 C 0.2090(4) 0.0957(2) 0.3480(2) 0.0864(7) Uani 1 1 d .
H5 H 0.2209 0.0734 0.2701 0.104 Uiso 1 1 calc R
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'
H H 0.0000 0.0000 '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'
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_3
C16 C11 C12 118.75(13) .
C16 C11 C21 117.72(13) .
C12 C11 C21 123.54(13) .
C13 C12 C11 119.39(14) .
C13 C12 C17 119.64(13) .
C11 C12 C17 120.96(13) .
C14 C13 C12 120.95(14) .
C13 C14 C15 120.26(14) .
C14 C15 C16 119.66(14) .
C15 C16 C11 121.00(14) .
C15 C16 C18 119.83(13) .
C11 C16 C18 119.16(12) .
O11 C17 O12 122.63(16) .
O11 C17 C12 124.46(14) .
O12 C17 C12 112.89(13) .
O14 C18 O13 123.12(14) .
O14 C18 C16 118.03(14) .
O13 C18 C16 118.84(13) .
C26 C21 C22 118.12(13) .
C26 C21 C11 119.07(13) .
C22 C21 C11 122.67(13) .
C23 C22 C21 120.02(15) .
C23 C22 C27 119.46(14) .
C21 C22 C27 120.51(13) .
C24 C23 C22 120.90(15) .
C23 C24 C25 119.68(15) .
C24 C25 C26 120.38(16) .
C25 C26 C21 120.83(15) .
C25 C26 C28 117.66(14) .
C21 C26 C28 121.50(13) .
O21 C27 O22 121.76(17) .
O21 C27 C22 123.63(14) .
O22 C27 C22 114.61(13) .
O24 C28 O23 120.97(15) .
O24 C28 C26 121.77(15) .
O23 C28 C26 117.23(13) .
C5 N1 C1 120.76(17) .
N1 C1 C2 120.8(2) .
C3 C2 C1 120.5(2) .
C2 C3 C4 116.62(17) .
C2 C3 C3 121.09(19) 2_556
C4 C3 C3 122.28(19) 2_556
C3 C4 C5 120.8(2) .
N1 C5 C4 120.5(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O11 C17 1.193(2) .
O12 C17 1.3185(19) .
O13 C18 1.262(2) .
O14 C18 1.2495(19) .
C11 C16 1.397(2) .
C11 C12 1.404(2) .
C11 C21 1.5035(19) .
C12 C13 1.400(2) .
C12 C17 1.493(2) .
C13 C14 1.374(2) .
C14 C15 1.381(2) .
C15 C16 1.393(2) .
C16 C18 1.504(2) .
O21 C27 1.190(2) .
O22 C27 1.3058(18) .
O23 C28 1.297(2) .
O24 C28 1.2196(19) .
C21 C26 1.400(2) .
C21 C22 1.403(2) .
C22 C23 1.396(2) .
C22 C27 1.491(2) .
C23 C24 1.376(3) .
C24 C25 1.378(3) .
C25 C26 1.390(2) .
C26 C28 1.500(2) .
N1 C5 1.293(3) .
N1 C1 1.310(3) .
C1 C2 1.366(3) .
C2 C3 1.356(3) .
C3 C4 1.361(3) .
C3 C3 1.483(3) 2_556
C4 C5 1.372(3) .
