#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/23/7052349.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_7052349
loop_
_publ_author_name
'Moloy Sarkar'
'Sandip Banthia'
'Aditi Patil'
'Mohd. Bismillah Ansari'
'Anunay Samanta'
_publ_section_title
;
 pH-Regulated “Off--On” fluorescence signalling of
 d-block metal ions in aqueous media and realization of molecular IMP
 logic function
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1557
_journal_paper_doi               10.1039/b607642d
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C13 H11 N5 O3'
_chemical_formula_weight         285.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.560(11)
_cell_length_b                   7.385(6)
_cell_length_c                   26.06(2)
_cell_measurement_reflns_used    1237
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.44
_cell_measurement_theta_min      2.17
_cell_volume                     2610(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1549
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23234
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .809
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'tiny plate'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1312
_refine_ls_R_factor_gt           0.0567
_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)+(0.0730P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                1221
_reflns_number_total             2322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607642d.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_original_cell_volume        2609(4)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7052349
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1812(3) 0.3270(4) 0.56102(11) 0.0567(9) Uani 1 1 d . . .
N2 N 0.0391(2) 0.1991(4) 0.47752(12) 0.0515(8) Uani 1 1 d . . .
N3 N 0.0916(2) 0.0837(4) 0.40022(11) 0.0455(8) Uani 1 1 d . . .
N4 N 0.29377(19) 0.0322(4) 0.36979(10) 0.0390(7) Uani 1 1 d . . .
H4A H 0.247(2) -0.010(4) 0.3481(13) 0.059 Uiso 1 1 d . . .
N5 N 0.3306(2) 0.3676(4) 0.28650(10) 0.0461(8) Uani 1 1 d . . .
O1 O 0.01186(17) 0.1292(3) 0.42999(10) 0.0554(7) Uani 1 1 d . . .
O2 O 0.0939(2) 0.3527(5) 0.56965(11) 0.0891(10) Uani 1 1 d . . .
O3 O 0.2471(2) 0.3702(4) 0.59078(10) 0.0778(9) Uani 1 1 d . . .
C1 C 0.1678(2) 0.1237(4) 0.42853(12) 0.0330(8) Uani 1 1 d . . .
C2 C 0.1360(2) 0.1952(4) 0.47668(13) 0.0357(8) Uani 1 1 d . . .
C3 C 0.2082(2) 0.2489(4) 0.51283(12) 0.0397(8) Uani 1 1 d . . .
C4 C 0.3045(2) 0.2278(4) 0.49980(13) 0.0409(9) Uani 1 1 d . . .
H4 H 0.3521 0.2620 0.5236 0.049 Uiso 1 1 calc R . .
C5 C 0.3364(2) 0.1581(4) 0.45284(13) 0.0391(8) Uani 1 1 d . . .
H5 H 0.4037 0.1488 0.4465 0.047 Uiso 1 1 calc R . .
C6 C 0.2706(2) 0.1025(4) 0.41544(12) 0.0350(8) Uani 1 1 d . . .
C7 C 0.3949(2) 0.0070(4) 0.35302(12) 0.0425(9) Uani 1 1 d . . .
H7A H 0.3959 -0.0822 0.3257 0.051 Uiso 1 1 calc R . .
H7B H 0.4330 -0.0413 0.3814 0.051 Uiso 1 1 calc R . .
C8 C 0.4447(2) 0.1795(4) 0.33386(13) 0.0423(9) Uani 1 1 d . . .
H8A H 0.4373 0.2733 0.3596 0.051 Uiso 1 1 calc R . .
H8B H 0.5147 0.1565 0.3297 0.051 Uiso 1 1 calc R . .
C9 C 0.4040(2) 0.2470(4) 0.28417(12) 0.0361(8) Uani 1 1 d . . .
C10 C 0.4395(3) 0.1844(5) 0.23776(14) 0.0503(10) Uani 1 1 d . . .
H10 H 0.4912 0.1018 0.2370 0.060 Uiso 1 1 calc R . .
C11 C 0.3982(3) 0.2440(6) 0.19293(15) 0.0611(11) Uani 1 1 d . . .
H11 H 0.4208 0.2008 0.1615 0.073 Uiso 1 1 calc R . .
C12 C 0.3244(3) 0.3664(6) 0.19478(15) 0.0654(12) Uani 1 1 d . . .
H12 H 0.2952 0.4095 0.1649 0.079 Uiso 1 1 calc R . .
C13 C 0.2938(3) 0.4253(5) 0.24209(15) 0.0606(11) Uani 1 1 d . . .
H13 H 0.2438 0.5115 0.2432 0.073 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 N1 O3 123.4(3) . . ?
O2 N1 C3 118.2(3) . . ?
O3 N1 C3 118.3(3) . . ?
C2 N2 O1 104.1(3) . . ?
C1 N3 O1 104.4(3) . . ?
C6 N4 C7 122.7(3) . . ?
C6 N4 H4A 122(2) . . ?
C7 N4 H4A 115(2) . . ?
C13 N5 C9 116.9(3) . . ?
N3 O1 N2 112.6(2) . . ?
N3 C1 C2 110.0(3) . . ?
N3 C1 C6 127.4(3) . . ?
C2 C1 C6 122.6(3) . . ?
N2 C2 C3 132.4(3) . . ?
N2 C2 C1 108.9(3) . . ?
C3 C2 C1 118.7(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 N1 120.8(3) . . ?
C2 C3 N1 121.4(3) . . ?
C3 C4 C5 124.0(3) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N4 C6 C5 126.2(3) . . ?
N4 C6 C1 118.7(3) . . ?
C5 C6 C1 115.1(3) . . ?
N4 C7 C8 114.2(3) . . ?
N4 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N4 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 113.5(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N5 C9 C10 121.5(3) . . ?
N5 C9 C8 117.3(3) . . ?
C10 C9 C8 121.2(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 119.2(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N5 C13 C12 124.5(4) . . ?
N5 C13 H13 117.7 . . ?
C12 C13 H13 117.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 O2 1.220(4) . ?
N1 O3 1.226(4) . ?
N1 C3 1.429(4) . ?
N2 C2 1.314(4) . ?
N2 O1 1.392(4) . ?
N3 C1 1.304(4) . ?
N3 O1 1.372(3) . ?
N4 C6 1.335(4) . ?
N4 C7 1.452(4) . ?
N4 H4A 0.90(3) . ?
N5 C13 1.330(4) . ?
N5 C9 1.337(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.443(4) . ?
C2 C3 1.415(4) . ?
C3 C4 1.359(4) . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C7 C8 1.525(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.493(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.381(5) . ?
C10 C11 1.368(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.349(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141700
