#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:21:22 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/11/7041150.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_7041150
loop_
_publ_author_name
'Ghosh, Abhijit'
'Adhikari, Sangita'
'Ta, Sabyasachi'
'Banik, Avishek'
'Dangar, Tushar Kanti'
'Mukhopadhyay, Subhra Kanti'
'Matalobos, Jesús Sanmartín'
'Brandão, Paula'
'Félix, Vítor'
'Das, Debasis'
_publ_section_title
;
 Tuning of azine derivatives for selective recognition of Ag(+) with the
 in vitro tracking of endophytic bacteria in rice root tissue.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19491
_journal_page_last               19499
_journal_paper_doi               10.1039/c6dt03117j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H21 N3'
_chemical_formula_sum            'C24 H21 N3'
_chemical_formula_weight         351.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2016-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.155(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0729(5)
_cell_length_b                   6.3772(3)
_cell_length_c                   26.6135(12)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      3.55
_cell_volume                     1860.28(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'Mercury CSD 2.0 (C. F. Macrae, et al J. Appl. Cryst., 41, 466-470, 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            27818
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.595
_diffrn_reflns_theta_min         3.550
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.0085(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²+0.1260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2419
_reflns_number_total             3847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03117j2.cif
_cod_data_source_block           compound_A11
_cod_depositor_comments
'Adding full bibliography for 7041149--7041154.cif.'
_cod_database_code               7041150
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N3 N 0.34984(13) 0.6202(2) 0.59467(5) 0.0594(4) Uani 1 1 d . .
N2 N 0.29259(14) 0.4385(2) 0.57215(5) 0.0605(4) Uani 1 1 d . .
N1 N 0.19157(14) -0.3794(2) 0.43075(6) 0.0666(4) Uani 1 1 d . .
C24 C 0.43284(14) 0.9655(2) 0.67092(5) 0.0465(4) Uani 1 1 d . .
C19 C 0.45324(15) 1.1603(2) 0.69788(6) 0.0491(4) Uani 1 1 d . .
C11 C 0.31177(14) 0.9013(2) 0.65286(5) 0.0462(4) Uani 1 1 d . .
C17 C 0.23482(15) 1.2167(2) 0.69147(6) 0.0489(4) Uani 1 1 d . .
C18 C 0.35410(16) 1.2808(3) 0.70693(6) 0.0516(4) Uani 1 1 d . .
H18 H 0.368013 1.408070 0.723827 0.062 Uiso 1 1 calc R U
C6 C 0.30699(15) 0.1711(3) 0.51034(6) 0.0500(4) Uani 1 1 d . .
C12 C 0.21217(14) 1.0249(2) 0.66376(5) 0.0478(4) Uani 1 1 d . .
C3 C 0.22823(15) -0.1975(2) 0.45590(6) 0.0512(4) Uani 1 1 d . .
C7 C 0.20266(15) 0.0629(3) 0.51959(6) 0.0536(4) Uani 1 1 d . .
H7 H 0.158620 0.112753 0.544362 0.064 Uiso 1 1 calc R U
C5 C 0.36858(16) 0.0927(3) 0.47245(6) 0.0549(4) Uani 1 1 d . .
H5 H 0.437304 0.163150 0.464874 0.066 Uiso 1 1 calc R U
C9 C 0.34924(16) 0.3589(3) 0.53837(6) 0.0561(4) Uani 1 1 d . .
H9 H 0.420306 0.423398 0.531349 0.067 Uiso 1 1 calc R U
C10 C 0.28336(16) 0.7067(3) 0.62422(6) 0.0538(4) Uani 1 1 d . .
H10 H 0.210345 0.640362 0.627930 0.065 Uiso 1 1 calc R U
C4 C 0.33095(16) -0.0861(3) 0.44577(6) 0.0554(4) Uani 1 1 d . .
H4 H 0.374502 -0.133651 0.420600 0.066 Uiso 1 1 calc R U
C8 C 0.16342(15) -0.1144(3) 0.49321(6) 0.0558(4) Uani 1 1 d . .
H8 H 0.092841 -0.181097 0.500029 0.067 Uiso 1 1 calc R U
C23 C 0.53815(16) 0.8414(3) 0.66632(6) 0.0577(5) Uani 1 1 d . .
H23 H 0.528524 0.713462 0.649437 0.069 Uiso 1 1 calc R U
C13 C 0.08730(16) 0.9714(3) 0.64799(6) 0.0607(5) Uani 1 1 d . .
H13 H 0.069104 0.850908 0.628715 0.073 Uiso 1 1 calc R U
C20 C 0.57513(16) 1.2214(3) 0.71709(7) 0.0612(5) Uani 1 1 d . .
H20 H 0.588490 1.349025 0.733888 0.073 Uiso 1 1 calc R U
C16 C 0.13374(17) 1.3375(3) 0.70317(6) 0.0613(5) Uani 1 1 d . .
H16 H 0.148458 1.462142 0.721134 0.074 Uiso 1 1 calc R U
C22 C 0.65177(17) 0.9056(3) 0.68599(7) 0.0652(5) Uani 1 1 d . .
H22 H 0.718230 0.820303 0.682562 0.078 Uiso 1 1 calc R U
C21 C 0.67128(17) 1.0984(3) 0.71144(7) 0.0668(5) Uani 1 1 d . .
H21 H 0.749982 1.140795 0.724288 0.080 Uiso 1 1 calc R U
C14 C -0.00553(17) 1.0908(3) 0.66024(7) 0.0705(5) Uani 1 1 d . .
H14 H -0.085750 1.050121 0.649611 0.085 Uiso 1 1 calc R U
C15 C 0.01813(18) 1.2757(3) 0.68888(7) 0.0707(5) Uani 1 1 d . .
H15 H -0.046122 1.354604 0.697865 0.085 Uiso 1 1 calc R U
C1 C 0.2628(2) -0.4712(3) 0.39481(7) 0.0771(6) Uani 1 1 d . .
H1A H 0.258366 -0.382964 0.365374 0.116 Uiso 1 1 calc R U
H1B H 0.230972 -0.607424 0.384962 0.116 Uiso 1 1 calc R U
H1C H 0.346226 -0.483965 0.410242 0.116 Uiso 1 1 calc R U
C2 C 0.0844(2) -0.4915(3) 0.44089(8) 0.0810(6) Uani 1 1 d . .
H2A H 0.091251 -0.522265 0.476488 0.122 Uiso 1 1 calc R U
H2B H 0.077184 -0.620002 0.421920 0.122 Uiso 1 1 calc R U
H2C H 0.013338 -0.406656 0.430992 0.122 Uiso 1 1 calc R 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C10 N3 N2 110.64(14)
C9 N2 N3 112.98(14)
C3 N1 C2 121.46(15)
C3 N1 C1 120.88(15)
C2 N1 C1 117.60(15)
C11 C24 C23 123.68(15)
C11 C24 C19 119.53(14)
C23 C24 C19 116.71(15)
C18 C19 C20 121.14(15)
C18 C19 C24 119.54(15)
C20 C19 C24 119.24(15)
C12 C11 C24 119.67(14)
C12 C11 C10 117.43(14)
C24 C11 C10 122.88(14)
C18 C17 C16 121.21(15)
C18 C17 C12 119.62(15)
C16 C17 C12 119.17(16)
C17 C18 C19 121.86(15)
C17 C18 H18 119.1
C19 C18 H18 119.1
C5 C6 C7 117.00(15)
C5 C6 C9 120.93(16)
C7 C6 C9 122.06(15)
C11 C12 C13 123.75(15)
C11 C12 C17 119.70(14)
C13 C12 C17 116.54(15)
N1 C3 C4 121.86(15)
N1 C3 C8 121.12(15)
C4 C3 C8 117.02(15)
C8 C7 C6 121.86(15)
C8 C7 H7 119.1
C6 C7 H7 119.1
C4 C5 C6 121.94(16)
C4 C5 H5 119.0
C6 C5 H5 119.0
N2 C9 C6 122.44(16)
N2 C9 H9 118.8
C6 C9 H9 118.8
N3 C10 C11 125.87(16)
N3 C10 H10 117.1
C11 C10 H10 117.1
C5 C4 C3 121.07(15)
C5 C4 H4 119.5
C3 C4 H4 119.5
C7 C8 C3 121.05(15)
C7 C8 H8 119.5
C3 C8 H8 119.5
C22 C23 C24 121.56(17)
C22 C23 H23 119.2
C24 C23 H23 119.2
C14 C13 C12 122.06(17)
C14 C13 H13 119.0
C12 C13 H13 119.0
C21 C20 C19 121.50(17)
C21 C20 H20 119.2
C19 C20 H20 119.2
C15 C16 C17 121.67(18)
C15 C16 H16 119.2
C17 C16 H16 119.2
C23 C22 C21 121.42(18)
C23 C22 H22 119.3
C21 C22 H22 119.3
C20 C21 C22 119.54(17)
C20 C21 H21 120.2
C22 C21 H21 120.2
C13 C14 C15 120.74(18)
C13 C14 H14 119.6
C15 C14 H14 119.6
C16 C15 C14 119.74(18)
C16 C15 H15 120.1
C14 C15 H15 120.1
N1 C1 H1A 109.5
N1 C1 H1B 109.5
H1A C1 H1B 109.5
N1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N1 C2 H2A 109.5
N1 C2 H2B 109.5
H2A C2 H2B 109.5
N1 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N3 C10 1.276(2)
N3 N2 1.4126(18)
N2 C9 1.273(2)
N1 C3 1.372(2)
N1 C2 1.443(2)
N1 C1 1.447(2)
C24 C11 1.419(2)
C24 C23 1.429(2)
C24 C19 1.437(2)
C19 C18 1.389(2)
C19 C20 1.428(2)
C11 C12 1.419(2)
C11 C10 1.467(2)
C17 C18 1.388(2)
C17 C16 1.429(2)
C17 C12 1.432(2)
C18 H18 0.9300
C6 C5 1.388(2)
C6 C7 1.397(2)
C6 C9 1.453(2)
C12 C13 1.428(2)
C3 C4 1.399(2)
C3 C8 1.408(2)
C7 C8 1.369(2)
C7 H7 0.9300
C5 C4 1.376(2)
C5 H5 0.9300
C9 H9 0.9300
C10 H10 0.9300
C4 H4 0.9300
C8 H8 0.9300
C23 C22 1.356(2)
C23 H23 0.9300
C13 C14 1.356(2)
C13 H13 0.9300
C20 C21 1.348(2)
C20 H20 0.9300
C16 C15 1.342(3)
C16 H16 0.9300
C22 C21 1.406(3)
C22 H22 0.9300
C21 H21 0.9300
C14 C15 1.408(3)
C14 H14 0.9300
C15 H15 0.9300
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
C2 H2A 0.9600
C2 H2B 0.9600
C2 H2C 0.9600
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C10 N3 N2 C9 173.09(15)
C11 C24 C19 C18 1.5(2)
C23 C24 C19 C18 -175.27(14)
C11 C24 C19 C20 178.39(14)
C23 C24 C19 C20 1.6(2)
C23 C24 C11 C12 173.46(14)
C19 C24 C11 C12 -3.1(2)
C23 C24 C11 C10 -4.6(2)
C19 C24 C11 C10 178.83(14)
C16 C17 C18 C19 177.00(15)
C12 C17 C18 C19 -2.3(2)
C20 C19 C18 C17 -175.60(15)
C24 C19 C18 C17 1.2(2)
C24 C11 C12 C13 -178.91(15)
C10 C11 C12 C13 -0.7(2)
C24 C11 C12 C17 2.0(2)
C10 C11 C12 C17 -179.81(13)
C18 C17 C12 C11 0.7(2)
C16 C17 C12 C11 -178.65(14)
C18 C17 C12 C13 -178.48(15)
C16 C17 C12 C13 2.2(2)
C2 N1 C3 C4 -179.00(17)
C1 N1 C3 C4 4.0(3)
C2 N1 C3 C8 0.9(3)
C1 N1 C3 C8 -176.03(16)
C5 C6 C7 C8 1.0(2)
C9 C6 C7 C8 -179.79(16)
C7 C6 C5 C4 -1.5(2)
C9 C6 C5 C4 179.34(16)
N3 N2 C9 C6 179.83(15)
C5 C6 C9 N2 177.66(16)
C7 C6 C9 N2 -1.5(3)
N2 N3 C10 C11 -178.11(14)
C12 C11 C10 N3 151.03(16)
C24 C11 C10 N3 -30.8(2)
C6 C5 C4 C3 -0.1(3)
N1 C3 C4 C5 -177.98(16)
C8 C3 C4 C5 2.1(2)
C6 C7 C8 C3 1.0(3)
N1 C3 C8 C7 177.55(16)
C4 C3 C8 C7 -2.5(2)
C11 C24 C23 C22 -177.30(16)
C19 C24 C23 C22 -0.7(2)
C11 C12 C13 C14 178.27(16)
C17 C12 C13 C14 -2.6(2)
C18 C19 C20 C21 175.43(16)
C24 C19 C20 C21 -1.4(2)
C18 C17 C16 C15 -179.25(17)
C12 C17 C16 C15 0.1(3)
C24 C23 C22 C21 -0.6(3)
C19 C20 C21 C22 0.1(3)
C23 C22 C21 C20 0.9(3)
C12 C13 C14 C15 0.7(3)
C17 C16 C15 C14 -2.1(3)
C13 C14 C15 C16 1.7(3)
