#------------------------------------------------------------------------------
#$Date: 2024-07-23 03:13:08 +0200 (Tue 23 de Jul de 2024) $
#$Revision: 293504 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/90/7249083.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_7249083
loop_
_publ_author_name
'Kumar, Ram'
'Singh, Bholey'
'Gahlyan, Parveen'
'Verma, Abhishek'
'Bhandari, Mamta'
'Kakkar, Rita'
'Pani, Balaram'
_publ_section_title
;
 An innovative Schiff-base colorimetric chemosensor for the selective
 detection of Cu2+ ions and its applications
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              23083
_journal_page_last               23094
_journal_paper_doi               10.1039/D4RA03097D
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C2.14 H2.29 N0.29 O0.71'
_chemical_formula_weight         43.47
_chemical_melting_point          126
_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   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2023-09-21 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.832(3)
_cell_angle_beta                 98.967(3)
_cell_angle_gamma                108.964(3)
_cell_formula_units_Z            14
_cell_length_a                   6.8450(7)
_cell_length_b                   7.2531(8)
_cell_length_c                   15.6037(17)
_cell_measurement_reflns_used    2706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8734
_cell_measurement_theta_min      3.0431
_cell_volume                     714.00(13)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16673
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.699
_diffrn_reflns_theta_min         1.339
_exptl_absorpt_coefficient_mu    0.108
_exptl_crystal_colour            yellowish
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       needle
_exptl_crystal_F_000             320
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0470P)²+1.0922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1762
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2171
_reflns_number_total             2676
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra03097d2.cif
_cod_data_source_block           shelx
_cod_database_code               7249083
_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, -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
O001 O 0.4553(3) 0.4925(4) 0.20381(13) 0.0484(6) Uani 1 1 d . . . . .
H001 H 0.458924 0.535680 0.254903 0.073 Uiso 1 1 calc R U . . .
O002 O 0.1645(3) 0.7478(4) 0.55112(14) 0.0566(7) Uani 1 1 d . . . . .
H002 H 0.167588 0.705638 0.500752 0.085 Uiso 1 1 calc R U . . .
O003 O 0.5844(3) 1.0230(4) 0.82896(14) 0.0566(7) Uani 1 1 d . . . . .
H003 H 0.707394 1.067820 0.855559 0.085 Uiso 1 1 calc R U . . .
O004 O -0.0354(3) 0.1824(4) -0.06218(13) 0.0527(6) Uani 1 1 d . . . . .
H004 H 0.074559 0.189907 -0.078665 0.079 Uiso 1 1 calc R U . . .
N005 N 0.3301(4) 0.6608(4) 0.42514(15) 0.0373(6) Uani 1 1 d . . . . .
N006 N 0.3141(4) 0.5853(4) 0.33798(15) 0.0376(6) Uani 1 1 d . . . . .
O007 O 0.2893(4) 0.1989(5) -0.1321(2) 0.0738(8) Uani 1 1 d G . . . .
H00K H 0.362180 0.302033 -0.149478 0.111 Uiso 1 1 d G U . . .
H00L H 0.362229 0.123877 -0.132738 0.111 Uiso 1 1 d G U . . .
C008 C 0.5384(4) 0.8082(4) 0.56569(18) 0.0333(6) Uani 1 1 d . . . . .
C009 C 0.0875(4) 0.4356(4) 0.19997(18) 0.0348(6) Uani 1 1 d . . . . .
C00A C 0.2529(4) 0.4232(4) 0.15860(18) 0.0353(7) Uani 1 1 d . . . . .
C00B C 0.3613(4) 0.8138(4) 0.60059(19) 0.0386(7) Uani 1 1 d . . . . .
C00C C -0.1179(5) 0.3599(5) 0.14857(19) 0.0415(7) Uani 1 1 d . . . . .
H00C H -0.229963 0.366664 0.174056 0.050 Uiso 1 1 calc R U . . .
C00D C 0.3828(5) 0.8885(5) 0.68784(19) 0.0424(7) Uani 1 1 d . . . . .
H00D H 0.264736 0.892733 0.709338 0.051 Uiso 1 1 calc R U . . .
C00E C 0.1266(4) 0.5217(4) 0.29123(19) 0.0377(7) Uani 1 1 d . . . . .
H00E H 0.015031 0.531230 0.316401 0.045 Uiso 1 1 calc R U . . .
C00F C 0.5774(5) 0.9566(4) 0.74330(18) 0.0391(7) Uani 1 1 d . . . . .
C00G C 0.7550(4) 0.9533(4) 0.71161(19) 0.0406(7) Uani 1 1 d . . . . .
H00G H 0.886989 1.000082 0.748773 0.049 Uiso 1 1 calc R U . . .
C00H C 0.2134(5) 0.3391(5) 0.07181(19) 0.0408(7) Uani 1 1 d . . . . .
H00H H 0.324106 0.330905 0.045653 0.049 Uiso 1 1 calc R U . . .
C00I C 0.7331(4) 0.8799(4) 0.62471(19) 0.0383(7) Uani 1 1 d . . . . .
H00I H 0.852785 0.877732 0.604053 0.046 Uiso 1 1 calc R U . . .
C00J C -0.1574(4) 0.2767(5) 0.06227(19) 0.0422(7) Uani 1 1 d . . . . .
H00J H -0.294684 0.227009 0.029753 0.051 Uiso 1 1 calc R U . . .
C00K C 0.5187(4) 0.7295(4) 0.47342(18) 0.0348(6) Uani 1 1 d . . . . .
C00L C 0.0093(5) 0.2668(4) 0.02337(18) 0.0392(7) Uani 1 1 d . . . . .
C00M C 0.7117(5) 0.7322(6) 0.4384(2) 0.0546(9) Uani 1 1 d . . . . .
H00A H 0.765227 0.636952 0.461946 0.082 Uiso 1 1 calc R U . . .
H00B H 0.817343 0.861510 0.455441 0.082 Uiso 1 1 calc R U . . .
H00F H 0.675785 0.700065 0.375413 0.082 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'
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
_geom_angle_publ_flag
C00A O001 H001 109.5 . . ?
C00B O002 H002 109.5 . . ?
C00F O003 H003 109.5 . . ?
C00L O004 H004 109.5 . . ?
C00K N005 N006 116.2(2) . . ?
C00E N006 N005 115.0(2) . . ?
H00K O007 H00L 104.5 . . ?
C00I C008 C00B 116.3(3) . . ?
C00I C008 C00K 122.0(3) . . ?
C00B C008 C00K 121.8(2) . . ?
C00C C009 C00A 117.2(3) . . ?
C00C C009 C00E 121.3(3) . . ?
C00A C009 C00E 121.5(2) . . ?
O001 C00A C00H 118.2(3) . . ?
O001 C00A C009 120.8(2) . . ?
C00H C00A C009 121.0(3) . . ?
O002 C00B C00D 116.7(3) . . ?
O002 C00B C008 122.3(3) . . ?
C00D C00B C008 121.0(3) . . ?
C00J C00C C009 121.9(3) . . ?
C00J C00C H00C 119.1 . . ?
C009 C00C H00C 119.1 . . ?
C00F C00D C00B 120.5(3) . . ?
C00F C00D H00D 119.7 . . ?
C00B C00D H00D 119.7 . . ?
N006 C00E C009 120.6(3) . . ?
N006 C00E H00E 119.7 . . ?
C009 C00E H00E 119.7 . . ?
O003 C00F C00D 117.0(3) . . ?
O003 C00F C00G 122.9(3) . . ?
C00D C00F C00G 120.2(3) . . ?
C00I C00G C00F 119.1(3) . . ?
C00I C00G H00G 120.5 . . ?
C00F C00G H00G 120.5 . . ?
C00A C00H C00L 120.1(3) . . ?
C00A C00H H00H 120.0 . . ?
C00L C00H H00H 120.0 . . ?
C00G C00I C008 122.9(3) . . ?
C00G C00I H00I 118.5 . . ?
C008 C00I H00I 118.5 . . ?
C00C C00J C00L 119.5(3) . . ?
C00C C00J H00J 120.2 . . ?
C00L C00J H00J 120.2 . . ?
N005 C00K C008 116.9(2) . . ?
N005 C00K C00M 123.0(3) . . ?
C008 C00K C00M 120.0(3) . . ?
O004 C00L C00H 121.6(3) . . ?
O004 C00L C00J 118.0(3) . . ?
C00H C00L C00J 120.3(3) . . ?
C00K C00M H00A 109.5 . . ?
C00K C00M H00B 109.5 . . ?
H00A C00M H00B 109.5 . . ?
C00K C00M H00F 109.5 . . ?
H00A C00M H00F 109.5 . . ?
H00B C00M H00F 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
O001 C00A 1.357(3) . ?
O001 H001 0.8200 . ?
O002 C00B 1.350(3) . ?
O002 H002 0.8200 . ?
O003 C00F 1.362(3) . ?
O003 H003 0.8200 . ?
O004 C00L 1.355(3) . ?
O004 H004 0.8200 . ?
N005 C00K 1.298(4) . ?
N005 N006 1.387(3) . ?
N006 C00E 1.283(4) . ?
O007 H00K 0.8500 . ?
O007 H00L 0.8501 . ?
C008 C00I 1.401(4) . ?
C008 C00B 1.415(4) . ?
C008 C00K 1.463(4) . ?
C009 C00C 1.406(4) . ?
C009 C00A 1.410(4) . ?
C009 C00E 1.442(4) . ?
C00A C00H 1.375(4) . ?
C00B C00D 1.380(4) . ?
C00C C00J 1.366(4) . ?
C00C H00C 0.9300 . ?
C00D C00F 1.376(4) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F C00G 1.388(4) . ?
C00G C00I 1.372(4) . ?
C00G H00G 0.9300 . ?
C00H C00L 1.383(4) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00L 1.391(4) . ?
C00J H00J 0.9300 . ?
C00K C00M 1.501(4) . ?
C00M H00A 0.9600 . ?
C00M H00B 0.9600 . ?
C00M H00F 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
C00K N005 N006 C00E -178.7(3) . . . . ?
C00C C009 C00A O001 -179.8(3) . . . . ?
C00E C009 C00A O001 0.0(4) . . . . ?
C00C C009 C00A C00H -0.4(4) . . . . ?
C00E C009 C00A C00H 179.4(3) . . . . ?
C00I C008 C00B O002 -179.4(3) . . . . ?
C00K C008 C00B O002 -0.2(5) . . . . ?
C00I C008 C00B C00D 0.7(4) . . . . ?
C00K C008 C00B C00D 179.9(3) . . . . ?
C00A C009 C00C C00J 0.3(5) . . . . ?
C00E C009 C00C C00J -179.5(3) . . . . ?
O002 C00B C00D C00F 179.2(3) . . . . ?
C008 C00B C00D C00F -1.0(5) . . . . ?
N005 N006 C00E C009 -178.7(3) . . . . ?
C00C C009 C00E N006 178.1(3) . . . . ?
C00A C009 C00E N006 -1.7(4) . . . . ?
C00B C00D C00F O003 -178.3(3) . . . . ?
C00B C00D C00F C00G 0.8(5) . . . . ?
O003 C00F C00G C00I 178.6(3) . . . . ?
C00D C00F C00G C00I -0.5(5) . . . . ?
O001 C00A C00H C00L -180.0(3) . . . . ?
C009 C00A C00H C00L 0.6(5) . . . . ?
C00F C00G C00I C008 0.2(5) . . . . ?
C00B C008 C00I C00G -0.4(4) . . . . ?
C00K C008 C00I C00G -179.6(3) . . . . ?
C009 C00C C00J C00L -0.3(5) . . . . ?
N006 N005 C00K C008 -179.5(2) . . . . ?
N006 N005 C00K C00M 1.0(4) . . . . ?
C00I C008 C00K N005 177.8(3) . . . . ?
C00B C008 C00K N005 -1.4(4) . . . . ?
C00I C008 C00K C00M -2.8(4) . . . . ?
C00B C008 C00K C00M 178.0(3) . . . . ?
C00A C00H C00L O004 -179.8(3) . . . . ?
C00A C00H C00L C00J -0.7(5) . . . . ?
C00C C00J C00L O004 179.6(3) . . . . ?
C00C C00J C00L C00H 0.5(5) . . . . ?
