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#$Date: 2019-09-20 10:20:05 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233997.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_7233997
loop_
_publ_author_name
'Anil Kuwar'
'Rahul Patil'
'Amanpreet Singh'
'Suban K. Sahoo'
'Jaromir Marek'
'Narinder Singh'
_publ_section_title
;
 A two-in-one dual channel chemosensor for Fe3+ and Cu2+ with nanomolar
 detection mimicking the IMPLICATION logic gate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              453
_journal_page_last               460
_journal_paper_doi               10.1039/C4TC02147A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C30 H30 N O'
_chemical_formula_weight         420.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.75(3)
_cell_angle_beta                 87.94(3)
_cell_angle_gamma                89.29(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7300(15)
_cell_length_b                   11.040(2)
_cell_length_c                   14.680(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1232.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.068
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             450
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0730
_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)+(0.0891P)²+2.6343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                3622
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-453.cif
_cod_data_source_block           in3
_cod_original_cell_volume        1231.9(4)
_cod_database_code               7233997
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
O1 O 0.1311(4) 0.9674(2) 0.88693(17) 0.0372(7) Uani 1 1 d . . .
Q1 H 0.310(6) 0.353(5) 0.383(3) 0.051(13) Uiso 1 1 d . . .
Q2 H 0.114(7) 0.887(5) 0.909(3) 0.060(15) Uiso 1 1 d . . .
C1 C 0.0676(4) 0.9902(3) 0.8010(2) 0.0267(7) Uani 1 1 d . . .
C2 C -0.0063(4) 0.8942(3) 0.7624(2) 0.0233(7) Uani 1 1 d . . .
C3 C -0.0696(4) 0.9259(3) 0.6728(2) 0.0250(7) Uani 1 1 d . . .
H3 H -0.1185 0.8632 0.6452 0.030 Uiso 1 1 calc R . .
C4 C -0.0638(4) 1.0437(3) 0.6235(2) 0.0249(7) Uani 1 1 d . . .
H4 H -0.1085 1.0611 0.5631 0.030 Uiso 1 1 calc R . .
C5 C 0.0086(4) 1.1397(3) 0.6622(2) 0.0237(7) Uani 1 1 d . . .
C6 C 0.0775(4) 1.1090(3) 0.7512(2) 0.0275(7) Uani 1 1 d . . .
H6 H 0.1314 1.1710 0.7775 0.033 Uiso 1 1 calc R . .
C7 C -0.0217(4) 0.7706(3) 0.8136(2) 0.0246(7) Uani 1 1 d . . .
H7 H -0.0696 0.7090 0.7845 0.030 Uiso 1 1 calc R . .
N8 N 0.0275(4) 0.7408(2) 0.89788(19) 0.0256(6) Uani 1 1 d . . .
C9 C 0.0089(4) 0.6195(3) 0.9473(2) 0.0238(7) Uani 1 1 d . . .
C10 C 0.1090(4) 0.5860(3) 1.0248(2) 0.0272(7) Uani 1 1 d . . .
H10 H 0.1834 0.6449 1.0425 0.033 Uiso 1 1 calc R . .
C11 C 0.1020(4) 0.4686(3) 1.0765(2) 0.0269(7) Uani 1 1 d . . .
H11 H 0.1729 0.4474 1.1286 0.032 Uiso 1 1 calc R . .
N12 N 0.0110(4) 1.2581(3) 0.6147(2) 0.0288(7) Uani 1 1 d . . .
C13 C -0.0532(5) 1.2912(3) 0.5211(2) 0.0322(8) Uani 1 1 d . . .
H13A H -0.0272(9) 1.222(2) 0.4864(10) 0.039 Uiso 1 1 calc R . .
H13B H 0.0100(19) 1.366(2) 0.4877(10) 0.039 Uiso 1 1 calc R . .
C14 C -0.2471(5) 1.3175(4) 0.5204(3) 0.0401(9) Uani 1 1 d . . .
H14A H -0.3097 1.2435 0.5502 0.060 Uiso 1 1 calc R . .
H14B H -0.2831 1.3411 0.4563 0.060 Uiso 1 1 calc R . .
H14C H -0.2733 1.3848 0.5542 0.060 Uiso 1 1 calc R . .
C15 C 0.0838(5) 1.3598(3) 0.6527(2) 0.0312(8) Uani 1 1 d . . .
H15A H 0.0619(8) 1.3446(5) 0.7224(19) 0.037 Uiso 1 1 calc R . .
H15B H 0.0226(18) 1.439(2) 0.6257(7) 0.037 Uiso 1 1 calc R . .
C16 C 0.2751(5) 1.3737(4) 0.6316(3) 0.0412(9) Uani 1 1 d . . .
H16A H 0.3355 1.2990 0.6607 0.062 Uiso 1 1 calc R . .
H16B H 0.3175 1.4445 0.6561 0.062 Uiso 1 1 calc R . .
H16C H 0.2971 1.3869 0.5644 0.062 Uiso 1 1 calc R . .
O101 O 0.2653(3) 0.4329(2) 0.35382(17) 0.0331(6) Uani 1 1 d . . .
C101 C 0.3769(4) 0.4708(3) 0.2808(2) 0.0247(7) Uani 1 1 d . . .
C102 C 0.5022(4) 0.3878(3) 0.2547(2) 0.0251(7) Uani 1 1 d . . .
C103 C 0.6111(5) 0.4326(3) 0.1783(2) 0.0324(8) Uani 1 1 d . . .
H103 H 0.6949 0.3785 0.1582 0.039 Uiso 1 1 calc R . .
C104 C 0.6019(5) 0.5512(3) 0.1311(2) 0.0303(8) Uani 1 1 d . . .
H104 H 0.6775 0.5771 0.0790 0.036 Uiso 1 1 calc R . .
C105 C 0.4810(4) 0.6354(3) 0.1593(2) 0.0244(7) Uani 1 1 d . . .
C106 C 0.3660(4) 0.5906(3) 0.2346(2) 0.0253(7) Uani 1 1 d . . .
H106 H 0.2799 0.6440 0.2536 0.030 Uiso 1 1 calc R . .
C107 C 0.5270(4) 0.2667(3) 0.3067(2) 0.0257(7) Uani 1 1 d . . .
H107 H 0.6134 0.2151 0.2859 0.031 Uiso 1 1 calc R . .
N108 N 0.4362(4) 0.2251(2) 0.38092(18) 0.0246(6) Uani 1 1 d . . .
C109 C 0.4721(4) 0.1102(3) 0.4372(2) 0.0221(7) Uani 1 1 d . . .
C110 C 0.3793(4) 0.0827(3) 0.5211(2) 0.0274(7) Uani 1 1 d . . .
H110 H 0.2950 0.1400 0.5361 0.033 Uiso 1 1 calc R . .
C111 C 0.4051(4) -0.0248(3) 0.5832(2) 0.0275(7) Uani 1 1 d . . .
H111 H 0.3392 -0.0405 0.6399 0.033 Uiso 1 1 calc R . .
N112 N 0.4765(4) 0.7551(2) 0.11461(19) 0.0273(6) Uani 1 1 d . . .
C113 C 0.6077(5) 0.8053(3) 0.0440(2) 0.0312(8) Uani 1 1 d . . .
H11A H 0.717(3) 0.7637(13) 0.0588(5) 0.037 Uiso 1 1 calc R . .
H11B H 0.6231(7) 0.892(3) 0.0457(2) 0.037 Uiso 1 1 calc R . .
C114 C 0.5612(5) 0.7916(4) -0.0525(3) 0.0398(9) Uani 1 1 d . . .
H11C H 0.5504 0.7040 -0.0554 0.060 Uiso 1 1 calc R . .
H11D H 0.6522 0.8282 -0.0967 0.060 Uiso 1 1 calc R . .
H11E H 0.4510 0.8336 -0.0679 0.060 Uiso 1 1 calc R . .
C115 C 0.3526(5) 0.8451(3) 0.1415(2) 0.0300(8) Uani 1 1 d . . .
H11F H 0.239(3) 0.8023(12) 0.1626(6) 0.036 Uiso 1 1 calc R . .
H11G H 0.3295(8) 0.9104(18) 0.0855(16) 0.036 Uiso 1 1 calc R . .
C116 C 0.4162(5) 0.9062(3) 0.2180(3) 0.0350(8) Uani 1 1 d . . .
H11H H 0.4252 0.8449 0.2748 0.053 Uiso 1 1 calc R . .
H11I H 0.3346 0.9711 0.2290 0.053 Uiso 1 1 calc R . .
H11J H 0.5303 0.9423 0.1999 0.053 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_1
_geom_angle_site_symmetry_3
O1 C1 C6 118.4(3) . .
O1 C1 C2 120.7(3) . .
C6 C1 C2 120.9(3) . .
C3 C2 C1 117.0(3) . .
C3 C2 C7 121.0(3) . .
C1 C2 C7 122.0(3) . .
C4 C3 C2 122.6(3) . .
C3 C4 C5 120.3(3) . .
N12 C5 C6 121.3(3) . .
N12 C5 C4 120.9(3) . .
C6 C5 C4 117.9(3) . .
C1 C6 C5 121.1(3) . .
N8 C7 C2 122.1(3) . .
C7 N8 C9 121.2(3) . .
C10 C9 C11 118.3(3) . 2_567
C10 C9 N8 117.1(3) . .
C11 C9 N8 124.7(3) 2_567 .
C11 C10 C9 121.2(3) . .
C10 C11 C9 120.5(3) . 2_567
C5 N12 C13 122.2(3) . .
C5 N12 C15 122.4(3) . .
C13 N12 C15 115.3(3) . .
N12 C13 C14 112.6(3) . .
N12 C15 C16 112.2(3) . .
O101 C101 C106 118.7(3) . .
O101 C101 C102 119.8(3) . .
C106 C101 C102 121.5(3) . .
C103 C102 C101 116.6(3) . .
C103 C102 C107 120.7(3) . .
C101 C102 C107 122.5(3) . .
C104 C103 C102 122.8(3) . .
C103 C104 C105 120.6(3) . .
N112 C105 C106 122.0(3) . .
N112 C105 C104 120.6(3) . .
C106 C105 C104 117.4(3) . .
C101 C106 C105 121.0(3) . .
N108 C107 C102 122.4(3) . .
C107 N108 C109 122.2(3) . .
C110 C109 C111 117.7(3) . 2_656
C110 C109 N108 116.6(3) . .
C111 C109 N108 125.6(3) 2_656 .
C111 C110 C109 122.4(3) . .
C110 C111 C109 119.9(3) . 2_656
C105 N112 C113 122.1(3) . .
C105 N112 C115 122.2(3) . .
C113 N112 C115 115.3(3) . .
N112 C113 C114 113.1(3) . .
N112 C115 C116 112.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.351(4) .
C1 C6 1.384(5) .
C1 C2 1.421(5) .
C2 C3 1.404(5) .
C2 C7 1.440(4) .
C3 C4 1.372(4) .
C4 C5 1.419(5) .
C5 N12 1.368(4) .
C5 C6 1.412(5) .
C7 N8 1.292(4) .
N8 C9 1.411(4) .
C9 C10 1.392(5) .
C9 C11 1.403(5) 2_567
C10 C11 1.381(5) .
C11 C9 1.403(5) 2_567
N12 C13 1.462(4) .
N12 C15 1.465(4) .
C13 C14 1.523(6) .
C15 C16 1.504(5) .
O101 C101 1.360(4) .
C101 C106 1.379(5) .
C101 C102 1.415(5) .
C102 C103 1.398(5) .
C102 C107 1.431(4) .
C103 C104 1.370(5) .
C104 C105 1.413(5) .
C105 N112 1.367(4) .
C105 C106 1.415(4) .
C107 N108 1.291(4) .
N108 C109 1.415(4) .
C109 C110 1.389(5) .
C109 C111 1.392(5) 2_656
C110 C111 1.380(5) .
C111 C109 1.392(5) 2_656
N112 C113 1.464(4) .
N112 C115 1.466(4) .
C113 C114 1.508(5) .
C115 C116 1.508(5) .
