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#$Date: 2024-10-20 04:16:43 +0300 (Sun, 20 Oct 2024) $
#$Revision: 295563 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249482.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_7249482
loop_
_publ_author_name
'Paul, Eshani'
'Raza, Rameez'
'Dhara, Subrata Ranjan'
'Baildya, Nabajyoti'
'Ghosh, Kumaresh'
_publ_section_title
;
 6-Aminocoumarin-derived Schiff base gelators: aggregation and sensing of
 CN−, Fe3+, Cu2+ and CO2 under different conditions
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              32759
_journal_page_last               32770
_journal_paper_doi               10.1039/D4RA05503A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C42 H24 Cu I2 N8 O6'
_chemical_formula_sum            'C42 H24 Cu I2 N8 O6'
_chemical_formula_weight         1054.03
_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_date             2024-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-08 deposited with the CCDC.	2024-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                93.295(6)
_cell_angle_beta                 105.306(6)
_cell_angle_gamma                92.251(6)
_cell_formula_units_Z            1
_cell_length_a                   8.4881(17)
_cell_length_b                   9.0750(18)
_cell_length_c                   14.960(3)
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.956
_cell_measurement_theta_min      2.252
_cell_volume                     1107.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1270
_diffrn_reflns_av_unetI/netI     0.1492
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20628
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.252
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.940
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0783 after correction.
The Ratio of minimum to maximum transmission is 0.8878.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_description       Plate
_exptl_crystal_F_000             515
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.056
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1975
_refine_ls_R_factor_gt           0.1089
_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)+(0.0117P)²+17.4792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1987
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2020
_reflns_number_total             3938
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra05503a2.cif
_cod_data_source_block           kg_ep_15_2_0m_a
_cod_database_code               7249482
_shelx_shelxl_version_number     2019/1
_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_max   0.7452
_shelx_estimated_absorpt_t_min   0.6616
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 38 electrons were 
found in a volume of 221Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.143[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.41151(16) 0.49403(11) 0.61812(8) 0.0711(4) Uani 1 1 d . . . . .
Cu1 Cu 0.000000 0.500000 0.500000 0.0524(7) Uani 1 2 d S . P . .
O1 O -0.0051(12) 0.6513(9) 0.4179(6) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.4170(14) -0.1094(10) 0.6091(8) 0.064(3) Uani 1 1 d . . . . .
O3 O 0.5795(14) -0.2155(11) 0.7213(8) 0.081(4) Uani 1 1 d . . . . .
N1 N 0.0770(17) 0.7487(14) 0.0274(9) 0.074(4) Uani 1 1 d . . . . .
N3 N 0.090(2) 0.8530(18) -0.2046(10) 0.102(6) Uani 1 1 d . . . . .
N4 N 0.1270(16) 0.6434(13) 0.0760(9) 0.062(4) Uani 1 1 d . . . . .
N5 N 0.1342(14) 0.3813(12) 0.4365(8) 0.053(3) Uani 1 1 d . . . . .
C1 C 0.3387(18) 0.2791(14) 0.5622(11) 0.050(4) Uani 1 1 d . . . . .
C2 C 0.127(2) 0.7467(19) -0.0573(11) 0.069(5) Uani 1 1 d . . . . .
C3 C 0.058(2) 0.8413(18) -0.1210(13) 0.090(6) Uani 1 1 d . . . . .
H3 H -0.016725 0.903712 -0.106115 0.108 Uiso 1 1 calc R U . . .
C4 C 0.203(3) 0.768(2) -0.2186(15) 0.101(7) Uani 1 1 d . . . . .
H4 H 0.234462 0.777337 -0.273223 0.121 Uiso 1 1 calc R U . . .
C5 C 0.279(3) 0.669(3) -0.1608(15) 0.123(9) Uani 1 1 d . . . . .
H5 H 0.356261 0.611051 -0.176694 0.147 Uiso 1 1 calc R U . . .
C6 C 0.240(3) 0.655(2) -0.0781(13) 0.101(7) Uani 1 1 d . . . . .
H6 H 0.287964 0.585057 -0.037662 0.121 Uiso 1 1 calc R U . . .
C7 C 0.0793(19) 0.6476(17) 0.1589(11) 0.060(4) Uani 1 1 d . . . . .
C8 C -0.003(2) 0.7601(18) 0.1919(12) 0.077(5) Uani 1 1 d . . . . .
H8 H -0.039087 0.837877 0.155275 0.092 Uiso 1 1 calc R U . . .
C9 C -0.0313(19) 0.7567(16) 0.2756(11) 0.065(5) Uani 1 1 d . . . . .
H9 H -0.088154 0.832484 0.294790 0.078 Uiso 1 1 calc R U . . .
C10 C 0.0208(18) 0.6446(15) 0.3364(9) 0.051(4) Uani 1 1 d . . . . .
C11 C 0.0951(16) 0.5265(15) 0.3028(10) 0.049(4) Uani 1 1 d . . . . .
C12 C 0.1277(19) 0.5352(16) 0.2160(11) 0.064(5) Uani 1 1 d . . . . .
H12 H 0.185278 0.460694 0.196037 0.077 Uiso 1 1 calc R U . . .
C13 C 0.2145(18) 0.2553(14) 0.4804(11) 0.050(4) Uani 1 1 d . . . . .
C14 C 0.4131(18) 0.1555(16) 0.6059(10) 0.052(4) Uani 1 1 d . . . . .
C15 C 0.352(2) 0.0135(15) 0.5679(11) 0.053(4) Uani 1 1 d . . . . .
C16 C 0.234(2) -0.0085(17) 0.4869(11) 0.064(5) Uani 1 1 d . . . . .
H16 H 0.201101 -0.103810 0.460630 0.076 Uiso 1 1 calc R U . . .
C17 C 0.160(2) 0.1155(16) 0.4421(11) 0.069(5) Uani 1 1 d . . . . .
H17 H 0.076358 0.101832 0.387490 0.083 Uiso 1 1 calc R U . . .
C18 C 0.1563(17) 0.4085(14) 0.3577(10) 0.051(4) Uani 1 1 d . . . . .
H18 H 0.219412 0.343655 0.333657 0.061 Uiso 1 1 calc R U . . .
C19 C 0.542(2) 0.1660(16) 0.6893(12) 0.072(5) Uani 1 1 d . . . . .
H19 H 0.584356 0.258575 0.717081 0.086 Uiso 1 1 calc R U . . .
C20 C 0.603(2) 0.0440(18) 0.7285(13) 0.087(6) Uani 1 1 d . . . . .
H20 H 0.689961 0.052880 0.781992 0.104 Uiso 1 1 calc R U . . .
C21 C 0.537(2) -0.0998(17) 0.6888(13) 0.062(5) Uani 1 1 d . . . . .
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 Cu1 O1 180.0 2_566 . ?
O1 Cu1 N5 91.0(4) . . ?
O1 Cu1 N5 91.0(4) 2_566 2_566 ?
O1 Cu1 N5 89.0(4) 2_566 . ?
O1 Cu1 N5 89.0(4) . 2_566 ?
N5 Cu1 N5 180.0 2_566 . ?
C10 O1 Cu1 129.2(8) . . ?
C21 O2 C15 122.1(13) . . ?
N4 N1 C2 113.3(13) . . ?
C4 N3 C3 114.0(17) . . ?
N1 N4 C7 112.8(12) . . ?
C13 N5 Cu1 119.5(9) . . ?
C18 N5 Cu1 123.8(9) . . ?
C18 N5 C13 116.6(11) . . ?
C13 C1 I1 119.7(10) . . ?
C13 C1 C14 118.8(13) . . ?
C14 C1 I1 121.5(12) . . ?
C3 C2 N1 117.6(16) . . ?
C3 C2 C6 117.8(16) . . ?
C6 C2 N1 124.6(15) . . ?
N3 C3 C2 125.5(17) . . ?
N3 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
N3 C4 H4 117.2 . . ?
N3 C4 C5 125.5(19) . . ?
C5 C4 H4 117.2 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119(2) . . ?
C6 C5 H5 120.3 . . ?
C2 C6 H6 121.2 . . ?
C5 C6 C2 117.6(17) . . ?
C5 C6 H6 121.2 . . ?
C8 C7 N4 126.3(14) . . ?
C12 C7 N4 116.7(14) . . ?
C12 C7 C8 116.9(14) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(15) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 118.2 . . ?
C8 C9 C10 123.6(14) . . ?
C10 C9 H9 118.2 . . ?
O1 C10 C9 120.3(12) . . ?
O1 C10 C11 122.9(12) . . ?
C11 C10 C9 116.8(13) . . ?
C10 C11 C12 118.2(13) . . ?
C10 C11 C18 122.3(13) . . ?
C12 C11 C18 119.0(12) . . ?
C7 C12 C11 123.6(13) . . ?
C7 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C1 C13 N5 119.2(12) . . ?
C17 C13 N5 119.1(15) . . ?
C17 C13 C1 121.7(14) . . ?
C1 C14 C19 124.0(14) . . ?
C15 C14 C1 118.6(14) . . ?
C15 C14 C19 117.3(14) . . ?
O2 C15 C14 120.7(15) . . ?
C16 C15 O2 117.3(14) . . ?
C16 C15 C14 121.9(13) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(15) . . ?
C17 C16 H16 120.3 . . ?
C13 C17 C16 119.3(16) . . ?
C13 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
N5 C18 C11 127.2(13) . . ?
N5 C18 H18 116.4 . . ?
C11 C18 H18 116.4 . . ?
C14 C19 H19 119.6 . . ?
C20 C19 C14 120.8(16) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.7(18) . . ?
C21 C20 H20 119.7 . . ?
O2 C21 C20 118.3(15) . . ?
O3 C21 O2 116.3(15) . . ?
O3 C21 C20 125.3(18) . . ?
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
I1 C1 2.081(14) . ?
Cu1 O1 1.888(8) 2_566 ?
Cu1 O1 1.889(8) . ?
Cu1 N5 1.977(11) 2_566 ?
Cu1 N5 1.977(11) . ?
O1 C10 1.292(14) . ?
O2 C15 1.371(15) . ?
O2 C21 1.344(18) . ?
O3 C21 1.211(16) . ?
N1 N4 1.253(14) . ?
N1 C2 1.440(18) . ?
N3 C3 1.35(2) . ?
N3 C4 1.31(2) . ?
N4 C7 1.403(17) . ?
N5 C13 1.454(16) . ?
N5 C18 1.278(15) . ?
C1 C13 1.389(19) . ?
C1 C14 1.416(18) . ?
C2 C3 1.35(2) . ?
C2 C6 1.38(2) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.34(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(19) . ?
C7 C12 1.374(18) . ?
C8 H8 0.9300 . ?
C8 C9 1.336(19) . ?
C9 H9 0.9300 . ?
C9 C10 1.410(17) . ?
C10 C11 1.400(17) . ?
C11 C12 1.403(18) . ?
C11 C18 1.418(17) . ?
C12 H12 0.9300 . ?
C13 C17 1.371(18) . ?
C14 C15 1.401(19) . ?
C14 C19 1.42(2) . ?
C15 C16 1.350(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.423(19) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.341(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.43(2) . ?
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
I1 C1 C13 N5 -1.8(17) . . . . ?
I1 C1 C13 C17 -178.6(11) . . . . ?
I1 C1 C14 C15 176.0(10) . . . . ?
I1 C1 C14 C19 0(2) . . . . ?
Cu1 O1 C10 C9 162.6(11) . . . . ?
Cu1 O1 C10 C11 -15(2) . . . . ?
Cu1 N5 C13 C1 -66.3(15) . . . . ?
Cu1 N5 C13 C17 110.6(13) . . . . ?
Cu1 N5 C18 C11 2(2) . . . . ?
O1 C10 C11 C12 -175.6(14) . . . . ?
O1 C10 C11 C18 -4(2) . . . . ?
O2 C15 C16 C17 179.1(12) . . . . ?
N1 N4 C7 C8 -5(2) . . . . ?
N1 N4 C7 C12 179.4(14) . . . . ?
N1 C2 C3 N3 -179.1(17) . . . . ?
N1 C2 C6 C5 -178.1(19) . . . . ?
N3 C4 C5 C6 -2(4) . . . . ?
N4 N1 C2 C3 169.7(16) . . . . ?
N4 N1 C2 C6 -10(3) . . . . ?
N4 C7 C8 C9 -175.0(16) . . . . ?
N4 C7 C12 C11 177.6(14) . . . . ?
N5 Cu1 O1 C10 -159.6(13) 2_566 . . . ?
N5 Cu1 O1 C10 20.4(13) . . . . ?
N5 C13 C17 C16 -177.4(12) . . . . ?
C1 C13 C17 C16 -1(2) . . . . ?
C1 C14 C15 O2 -178.4(12) . . . . ?
C1 C14 C15 C16 6(2) . . . . ?
C1 C14 C19 C20 177.8(15) . . . . ?
C2 N1 N4 C7 179.1(13) . . . . ?
C3 N3 C4 C5 4(3) . . . . ?
C3 C2 C6 C5 2(3) . . . . ?
C4 N3 C3 C2 -4(3) . . . . ?
C4 C5 C6 C2 -2(4) . . . . ?
C6 C2 C3 N3 1(3) . . . . ?
C7 C8 C9 C10 1(3) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
C8 C9 C10 O1 177.4(16) . . . . ?
C8 C9 C10 C11 -5(2) . . . . ?
C9 C10 C11 C12 6(2) . . . . ?
C9 C10 C11 C18 178.5(14) . . . . ?
C10 C11 C12 C7 -5(2) . . . . ?
C10 C11 C18 N5 10(2) . . . . ?
C12 C7 C8 C9 1(3) . . . . ?
C12 C11 C18 N5 -177.8(15) . . . . ?
C13 N5 C18 C11 -178.2(14) . . . . ?
C13 C1 C14 C15 -4(2) . . . . ?
C13 C1 C14 C19 179.5(14) . . . . ?
C14 C1 C13 N5 178.3(12) . . . . ?
C14 C1 C13 C17 1(2) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C14 C19 C20 C21 -2(3) . . . . ?
C15 O2 C21 O3 176.3(13) . . . . ?
C15 O2 C21 C20 -4(2) . . . . ?
C15 C14 C19 C20 1(2) . . . . ?
C15 C16 C17 C13 2(2) . . . . ?
C18 N5 C13 C1 113.5(15) . . . . ?
C18 N5 C13 C17 -69.5(18) . . . . ?
C18 C11 C12 C7 -177.6(14) . . . . ?
C19 C14 C15 O2 -2(2) . . . . ?
C19 C14 C15 C16 -177.2(14) . . . . ?
C19 C20 C21 O2 3(3) . . . . ?
C19 C20 C21 O3 -176.7(16) . . . . ?
C21 O2 C15 C14 3(2) . . . . ?
C21 O2 C15 C16 178.7(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.891 0.000 221.3 37.8 '2 CH3OH'
