#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:21:59 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296512 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/70/7717035.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_7717035
loop_
_publ_author_name
'Ranjani, M.'
'Thiruppathi, G. A.'
'Keerthana, V.'
'Ramya, M.'
'Kalaivani, P.'
'Selvakumar, S.'
'Shankar, R.'
'Srinivasan, K.'
'Sundararaj, P.'
'Prabhakaran, R.'
_publ_section_title
;
 Fluorophore-quencher complexes (Cu²⁺/Al³⁺) of
 coumarin Schiff bases as chemosensors for the detection of L-glutamic
 acid and L-arginine: in vitro and in vivo studies.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16941
_journal_page_last               16955
_journal_paper_doi               10.1039/d4dt01977f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C14 H14 Br N3 O2 S'
_chemical_formula_sum            'C14 H14 Br N3 O2 S'
_chemical_formula_weight         368.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                104.764(6)
_cell_angle_beta                 109.118(6)
_cell_angle_gamma                106.152(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0540(19)
_cell_length_b                   10.596(2)
_cell_length_c                   10.613(3)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.43
_cell_volume                     759.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and Encifer'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-III CMOS Photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2695
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27052
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.402
_diffrn_reflns_theta_min         2.197
_diffrn_source                   'Shielded Microfocus tube'
_exptl_absorpt_coefficient_mu    2.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'R.H.Blessing,Acta Crystallogr A1995,51,33'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       ' Rectangular Block'
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   0.8710
_exptl_transmission_factor_min   0.7840
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0551
_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)+(0.0549P)²+0.3697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2799
_reflns_number_total             3442
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01977f2.cif
_cod_data_source_block           S2_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7717035--7717036.cif.
;
_cod_database_code               7717035
_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.
;
_shelx_estimated_absorpt_t_min   0.919
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.04311(5) 0.39626(4) -0.21352(3) 0.05336(18) Uani 1 1 d . . . . .
S1 S 0.80409(15) 1.10548(10) 0.95093(9) 0.0531(3) Uani 1 1 d . . . . .
O1 O 0.6163(4) 0.3506(2) 0.2819(2) 0.0372(5) Uani 1 1 d . . . . .
O2 O 0.7824(4) 0.4077(3) 0.5122(2) 0.0502(7) Uani 1 1 d . . . . .
N1 N 0.6947(4) 0.7720(3) 0.6266(3) 0.0365(6) Uani 1 1 d . . . . .
N2 N 0.7888(4) 0.8842(3) 0.7579(3) 0.0398(7) Uani 1 1 d . . . . .
H2A H 0.900955 0.899242 0.818076 0.048 Uiso 1 1 calc R U . . .
N3 N 0.5311(5) 0.9422(3) 0.6877(3) 0.0442(7) Uani 1 1 d . . . . .
H3 H 0.491773 0.875768 0.605447 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4882(5) 0.3669(3) 0.1717(3) 0.0341(7) Uani 1 1 d . . . . .
C12 C 0.6984(5) 0.9708(3) 0.7897(3) 0.0377(7) Uani 1 1 d . . . . .
C7 C 0.5426(5) 0.5926(3) 0.3382(3) 0.0360(7) Uani 1 1 d . . . . .
H7 H 0.519505 0.675142 0.355963 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6973(5) 0.4450(3) 0.4220(3) 0.0350(7) Uani 1 1 d . . . . .
C8 C 0.6689(4) 0.5777(3) 0.4468(3) 0.0314(6) Uani 1 1 d . . . . .
C10 C 0.7786(5) 0.6919(3) 0.5947(3) 0.0340(7) Uani 1 1 d . . . . .
C2 C 0.3083(5) 0.4934(4) 0.0786(3) 0.0377(7) Uani 1 1 d . . . . .
H2 H 0.276263 0.572085 0.090899 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4422(5) 0.4843(3) 0.1952(3) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.2243(5) 0.3852(4) -0.0546(3) 0.0379(7) Uani 1 1 d . . . . .
C5 C 0.4060(6) 0.2581(4) 0.0359(3) 0.0442(8) Uani 1 1 d . . . . .
H5 H 0.441020 0.180943 0.021830 0.053 Uiso 1 1 calc R U . . .
C6 C 0.2719(6) 0.2683(4) -0.0763(3) 0.0459(9) Uani 1 1 d . . . . .
H6 H 0.212787 0.196162 -0.167419 0.055 Uiso 1 1 calc R U . . .
C13 C 0.4091(6) 1.0166(4) 0.7067(4) 0.0587(11) Uani 1 1 d . . . . .
H13A H 0.482467 1.118363 0.745182 0.070 Uiso 1 1 calc R U . . .
H13B H 0.362525 0.994484 0.775193 0.070 Uiso 1 1 calc R U . . .
C11 C 0.9731(5) 0.7093(4) 0.6884(4) 0.0527(10) Uani 1 1 d . . . . .
H11A H 1.054826 0.808566 0.736900 0.079 Uiso 1 1 calc R U . . .
H11B H 1.024218 0.662050 0.630479 0.079 Uiso 1 1 calc R U . . .
H11C H 0.966194 0.668481 0.758566 0.079 Uiso 1 1 calc R U . . .
C14 C 0.2427(7) 0.9741(5) 0.5655(5) 0.0707(14) Uani 1 1 d . . . . .
H14A H 0.288453 1.003953 0.500675 0.106 Uiso 1 1 calc R U . . .
H14B H 0.158206 1.018286 0.580958 0.106 Uiso 1 1 calc R U . . .
H14C H 0.175057 0.872638 0.524501 0.106 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'
Br Br -0.2901 2.4595 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C9 122.1(2) . . ?
C10 N1 N2 118.5(3) . . ?
C12 N2 N1 117.9(3) . . ?
C12 N2 H2A 121.1 . . ?
N1 N2 H2A 121.1 . . ?
C12 N3 C13 123.5(3) . . ?
C12 N3 H3 118.2 . . ?
C13 N3 H3 118.2 . . ?
O1 C4 C3 121.3(2) . . ?
O1 C4 C5 116.4(3) . . ?
C3 C4 C5 122.2(3) . . ?
N3 C12 N2 116.2(3) . . ?
N3 C12 S1 124.3(3) . . ?
N2 C12 S1 119.6(2) . . ?
C8 C7 C3 121.8(3) . . ?
C8 C7 H7 119.1 . . ?
C3 C7 H7 119.1 . . ?
O2 C9 O1 115.9(3) . . ?
O2 C9 C8 126.9(3) . . ?
O1 C9 C8 117.2(3) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 C10 122.0(3) . . ?
C9 C8 C10 118.5(3) . . ?
N1 C10 C11 125.2(3) . . ?
N1 C10 C8 114.4(3) . . ?
C11 C10 C8 120.4(3) . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 118.4(3) . . ?
C4 C3 C7 117.2(3) . . ?
C2 C3 C7 124.3(3) . . ?
C2 C1 C6 121.4(3) . . ?
C2 C1 Br1 119.9(3) . . ?
C6 C1 Br1 118.7(2) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
N3 C13 C14 110.4(3) . . ?
N3 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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
Br1 C1 1.890(3) . ?
S1 C12 1.678(3) . ?
O1 C4 1.369(4) . ?
O1 C9 1.371(4) . ?
O2 C9 1.207(4) . ?
N1 C10 1.271(4) . ?
N1 N2 1.376(3) . ?
N2 C12 1.364(4) . ?
N2 H2A 0.8600 . ?
N3 C12 1.315(4) . ?
N3 C13 1.452(5) . ?
N3 H3 0.8600 . ?
C4 C3 1.381(5) . ?
C4 C5 1.395(4) . ?
C7 C8 1.342(4) . ?
C7 C3 1.437(4) . ?
C7 H7 0.9300 . ?
C9 C8 1.459(5) . ?
C8 C10 1.496(4) . ?
C10 C11 1.484(5) . ?
C2 C1 1.373(4) . ?
C2 C3 1.396(4) . ?
C2 H2 0.9300 . ?
C1 C6 1.382(5) . ?
C5 C6 1.372(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C13 C14 1.499(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 N2 C12 178.9(3) . . . . ?
C9 O1 C4 C3 3.7(5) . . . . ?
C9 O1 C4 C5 -175.6(3) . . . . ?
C13 N3 C12 N2 175.3(4) . . . . ?
C13 N3 C12 S1 -5.4(6) . . . . ?
N1 N2 C12 N3 -2.9(5) . . . . ?
N1 N2 C12 S1 177.8(3) . . . . ?
C4 O1 C9 O2 168.1(3) . . . . ?
C4 O1 C9 C8 -10.6(5) . . . . ?
C3 C7 C8 C9 -3.7(5) . . . . ?
C3 C7 C8 C10 178.0(3) . . . . ?
O2 C9 C8 C7 -168.1(4) . . . . ?
O1 C9 C8 C7 10.6(5) . . . . ?
O2 C9 C8 C10 10.3(6) . . . . ?
O1 C9 C8 C10 -171.0(3) . . . . ?
N2 N1 C10 C11 -0.2(5) . . . . ?
N2 N1 C10 C8 -177.0(3) . . . . ?
C7 C8 C10 N1 27.4(5) . . . . ?
C9 C8 C10 N1 -150.9(3) . . . . ?
C7 C8 C10 C11 -149.5(4) . . . . ?
C9 C8 C10 C11 32.1(5) . . . . ?
O1 C4 C3 C2 -179.0(3) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?
O1 C4 C3 C7 3.6(5) . . . . ?
C5 C4 C3 C7 -177.2(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C1 C2 C3 C7 178.3(3) . . . . ?
C8 C7 C3 C4 -3.4(5) . . . . ?
C8 C7 C3 C2 179.4(3) . . . . ?
C3 C2 C1 C6 -1.1(6) . . . . ?
C3 C2 C1 Br1 -179.9(3) . . . . ?
O1 C4 C5 C6 177.8(3) . . . . ?
C3 C4 C5 C6 -1.5(6) . . . . ?
C4 C5 C6 C1 1.5(6) . . . . ?
C2 C1 C6 C5 -0.2(6) . . . . ?
Br1 C1 C6 C5 178.6(3) . . . . ?
C12 N3 C13 C14 171.9(4) . . . . ?
