#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053115.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_7053115
loop_
_publ_author_name
'Nath, Jayanta K.'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Water assisted anion chains and anion dependent fluorescence emission in
 salts of N,N′-bis(3-imidazol-1-ylpropyl)naphthalenediimide
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1509
_journal_paper_doi               10.1039/c3nj00034f
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C26 H30 N6 O14 S2'
_chemical_formula_weight         714.68
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.760(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5912(4)
_cell_length_b                   12.5950(6)
_cell_length_c                   14.3918(7)
_cell_measurement_temperature    298(2)
_cell_volume                     1491.13(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14674
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2668
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.914
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0875
_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+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2195
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                2098
_reflns_number_total             2668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00034f.txt
_cod_data_source_block           ma-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7053115
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.2718(6) 0.4904(4) 0.1648(4) 0.0450(13) Uani 1 1 d .
H1 H 0.3474 0.4771 0.1312 0.054 Uiso 1 1 calc R
C2 C 0.1422(7) 0.5680(4) 0.2562(4) 0.0506(14) Uani 1 1 d .
H2 H 0.1130 0.6172 0.2964 0.061 Uiso 1 1 calc R
C3 C 0.0650(7) 0.4766(4) 0.2241(4) 0.0451(13) Uani 1 1 d .
H3 H -0.0272 0.4507 0.2381 0.054 Uiso 1 1 calc R
C4 C 0.1112(6) 0.3232(4) 0.1221(4) 0.0382(11) Uani 1 1 d .
H4A H 0.0372 0.2861 0.1506 0.046 Uiso 1 1 calc R
H4B H 0.2112 0.2824 0.1363 0.046 Uiso 1 1 calc R
C5 C 0.0370(6) 0.3287(4) 0.0138(4) 0.0352(11) Uani 1 1 d .
H5A H 0.1114 0.3649 -0.0150 0.042 Uiso 1 1 calc R
H5B H -0.0626 0.3698 -0.0005 0.042 Uiso 1 1 calc R
C6 C -0.0007(5) 0.2185(4) -0.0316(4) 0.0353(11) Uani 1 1 d .
H6A H -0.0722 0.1817 -0.0011 0.042 Uiso 1 1 calc R
H6B H -0.0580 0.2263 -0.0999 0.042 Uiso 1 1 calc R
C7 C 0.1870(5) 0.0764(3) 0.0516(3) 0.0318(10) Uani 1 1 d .
C8 C 0.3347(5) 0.0112(3) 0.0593(3) 0.0276(10) Uani 1 1 d .
C9 C 0.4284(5) 0.0307(3) -0.0046(3) 0.0255(9) Uani 1 1 d .
C10 C 0.3845(5) 0.1092(3) -0.0767(3) 0.0275(9) Uani 1 1 d .
C11 C 0.2352(5) 0.1730(3) -0.0874(3) 0.0302(10) Uani 1 1 d .
C12 C 0.3796(6) -0.0668(4) 0.1289(3) 0.0329(11) Uani 1 1 d .
H12 H 0.3166 -0.0793 0.1705 0.039 Uiso 1 1 calc R
C13 C 0.4801(5) 0.1276(4) -0.1374(3) 0.0301(10) Uani 1 1 d .
H13 H 0.4513 0.1806 -0.1842 0.036 Uiso 1 1 calc R
H7A H 0.651(9) 0.576(6) 0.106(5) 0.08(3) Uiso 1 1 d D
H7B H 0.512(14) 0.608(15) 0.102(11) 0.28(10) Uiso 1 1 d D
N1 N 0.2676(6) 0.5756(4) 0.2204(4) 0.0593(14) Uani 1 1 d .
H1A H 0.3360 0.6273 0.2311 0.071 Uiso 1 1 calc R
N2 N 0.1468(5) 0.4287(3) 0.1672(3) 0.0334(9) Uani 1 1 d .
N3 N 0.1467(4) 0.1531(3) -0.0215(3) 0.0291(8) Uani 1 1 d .
O1 O 0.1033(4) 0.0643(3) 0.1064(3) 0.0479(10) Uani 1 1 d .
O2 O 0.1884(4) 0.2404(3) -0.1502(2) 0.0379(8) Uani 1 1 d .
O3 O 0.5465(9) 0.2477(5) 0.1803(6) 0.115(2) Uani 1 1 d .
H3A H 0.4780 0.2858 0.1931 0.173 Uiso 1 1 calc R
O4 O 0.7107(7) 0.3928(4) 0.1605(5) 0.0938(18) Uani 1 1 d D
O5 O 0.7080(6) 0.2292(4) 0.0747(4) 0.0795(16) Uani 1 1 d D
O6 O 0.4616(6) 0.3421(5) 0.0430(4) 0.102(2) Uani 1 1 d D
O7 O 0.5961(8) 0.5883(4) 0.1452(4) 0.0772(15) Uani 1 1 d D
S1 S 0.61357(17) 0.30221(11) 0.10830(11) 0.0470(4) Uani 1 1 d D
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'
S S 0.1246 0.1234 '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
N2 C1 N1 106.9(5) .
N1 C2 C3 107.8(5) .
C2 C3 N2 107.3(5) .
N2 C4 C5 112.7(4) .
C4 C5 C6 112.0(4) .
N3 C6 C5 113.1(4) .
O1 C7 N3 120.6(4) .
O1 C7 C8 122.1(4) .
N3 C7 C8 117.3(4) .
C12 C8 C9 120.5(4) .
C12 C8 C7 120.1(4) .
C9 C8 C7 119.4(4) .
C10 C9 C8 121.6(4) .
C10 C9 C9 119.4(5) 3_655
C8 C9 C9 119.0(5) 3_655
C13 C10 C9 120.3(4) .
C13 C10 C11 119.9(4) .
C9 C10 C11 119.8(4) .
O2 C11 N3 120.0(4) .
O2 C11 C10 122.9(4) .
N3 C11 C10 117.1(4) .
C8 C12 C13 120.4(4) 3_655
C10 C13 C12 120.4(4) 3_655
C2 N1 C1 109.7(5) .
C1 N2 C3 108.4(4) .
C1 N2 C4 125.6(4) .
C3 N2 C4 125.9(4) .
C7 N3 C11 124.8(4) .
C7 N3 C6 118.5(4) .
C11 N3 C6 116.7(4) .
O5 S1 O6 120.2(3) .
O5 S1 O4 112.5(3) .
O6 S1 O4 109.2(3) .
O5 S1 O3 108.4(3) .
O6 S1 O3 98.8(4) .
O4 S1 O3 106.0(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.334(6) .
C1 N1 1.346(7) .
C2 N1 1.325(8) .
C2 C3 1.342(8) .
C3 N2 1.365(6) .
C4 N2 1.472(6) .
C4 C5 1.506(7) .
C5 C6 1.528(6) .
C6 N3 1.483(6) .
C7 O1 1.220(5) .
C7 N3 1.397(6) .
C7 C8 1.489(6) .
C8 C12 1.376(6) .
C8 C9 1.408(6) .
C9 C10 1.404(6) .
C9 C9 1.426(8) 3_655
C10 C13 1.379(6) .
C10 C11 1.484(6) .
C11 O2 1.221(6) .
C11 N3 1.398(6) .
C12 C13 1.403(6) 3_655
C13 C12 1.403(6) 3_655
O3 S1 1.491(6) .
O4 S1 1.484(5) .
O5 S1 1.401(4) .
O6 S1 1.461(5) .
