#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060860.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_7060860
loop_
_publ_author_name
'Yadav, Priyanka'
'Awasthi, Satish K.'
_publ_section_title
;
 Probing the catalytic activity of highly efficient sulfonic acid
 fabricated cobalt ferrite magnetic nanoparticles for the clean and
 scalable synthesis of dihydro, spiro and bis quinazolinones
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15928
_journal_page_last               15941
_journal_paper_doi               10.1039/D1NJ01149A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C14 H10 N3 O3'
_chemical_formula_sum            'C14 H10 N3 O3'
_chemical_formula_weight         268.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2020-09-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0038(9)
_cell_length_b                   10.8076(4)
_cell_length_c                   12.4320(5)
_cell_volume                     2528.53(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      295.4
_diffrn_measured_fraction_theta_full 0.9965
_diffrn_measured_fraction_theta_max 0.9965
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20839
_diffrn_reflns_theta_full        28.2900
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_density_diffrn    1.4092
_exptl_crystal_F_000             1112.5857
_refine_diff_density_max         1.1113
_refine_diff_density_min         -1.2122
_refine_diff_density_rms         0.3668
_refine_ls_d_res_high            0.7498
_refine_ls_d_res_low             9.4095
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.3032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    20
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.3032
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          22.7181
_refine_ls_shift/su_mean         1.6910
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2319
_refine_ls_wR_factor_ref         0.2802
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -26
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                2713
_reflns_number_total             3136
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj01149a2.cif
_cod_data_source_block           qc3
_cod_depositor_comments
;
Adding full bibliography for 7060860--7060861.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.24 H1.6 N0.48 O0.48'
_cod_original_formula_weight         42.92
_cod_original_formula_moiety         '0.16(C14 H10 N3 O3)'
_cod_original_formula_units_Z            50
_cod_database_code               7060860
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), N2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C1(H1), C2(H2a), C3(H3a),
 C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 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_refinement_flags_posn
O1 O 0.18279(6) 0.21862(12) 0.06521(11) 0.0462(4) Uani 1.000000 .
N3 N 0.30451(7) 0.44206(13) 0.31468(13) 0.0393(4) Uani 1.000000 .
O2 O 0.44907(7) 0.52472(12) 0.38109(12) 0.0501(4) Uani 1.000000 .
O3 O 0.55183(7) 0.46241(15) 0.38156(13) 0.0563(5) Uani 1.000000 .
N2 N 0.28166(6) 0.33471(12) 0.14104(10) 0.0345(4) Uani 1.000000 .
C12 C 0.20539(8) 0.30338(14) 0.25143(13) 0.0345(4) Uani 1.000000 .
C5 C 0.39333(7) 0.28740(12) 0.29675(11) 0.0298(4) Uani 1.000000 .
N1 N 0.49006(7) 0.44296(13) 0.37456(11) 0.0378(4) Uani 1.000000 .
C1 C 0.51602(9) 0.22531(17) 0.40532(14) 0.0418(5) Uani 1.000000 .
C11 C 0.24783(8) 0.38607(14) 0.33281(13) 0.0341(4) Uani 1.000000 .
C4 C 0.37617(9) 0.16179(14) 0.28449(14) 0.0374(4) Uani 1.000000 .
C6 C 0.46470(8) 0.31478(14) 0.35886(12) 0.0323(4) Uani 1.000000 .
C00D C 0.22176(7) 0.28054(14) 0.14612(12) 0.0332(4) Uani 1.000000 .
C13 C 0.33732(7) 0.38602(13) 0.23897(11) 0.0314(4) Uani 1.000000 .
C3 C 0.42662(10) 0.07019(16) 0.33100(17) 0.0479(5) Uani 1.000000 .
C7 C 0.14582(10) 0.24880(18) 0.26705(18) 0.0472(5) Uani 1.000000 .
C2 C 0.49644(10) 0.10216(18) 0.39106(17) 0.0499(5) Uani 1.000000 .
C10 C 0.22884(11) 0.41371(18) 0.42927(15) 0.0481(5) Uani 1.000000 .
C8 C 0.12925(13) 0.2760(2) 0.3642(2) 0.0602(6) Uani 1.000000 .
C9 C 0.17029(13) 0.3590(2) 0.4425(2) 0.0595(6) Uani 1.000000 .
H3 H 0.32071(7) 0.51077(13) 0.34834(13) 0.0472(5) Uiso 1.000000 R
H2 H 0.28712(6) 0.33902(12) 0.07544(10) 0.0414(5) Uiso 1.000000 R
H7 H 0.11748(10) 0.19448(18) 0.21252(18) 0.0566(6) Uiso 1.000000 R
H8 H 0.09057(13) 0.2383(2) 0.3761(2) 0.0722(7) Uiso 1.000000 R
H9 H 0.15803(13) 0.3787(2) 0.5062(2) 0.0714(7) Uiso 1.000000 R
H10 H 0.25600(11) 0.46902(18) 0.48401(15) 0.0577(6) Uiso 1.000000 R
H1 H 0.56275(9) 0.24773(17) 0.44536(14) 0.0502(6) Uiso 1.000000 R
H2a H 0.53010(10) 0.04077(18) 0.42173(17) 0.0599(6) Uiso 1.000000 R
H3a H 0.41343(10) -0.01271(16) 0.32175(17) 0.0574(6) Uiso 1.000000 R
H4 H 0.32963(9) 0.13861(14) 0.24402(14) 0.0449(5) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C13 N3 C11 120.30(12) . . ?
H3 N3 C11 119.85(8) . . ?
H3 N3 C13 119.85(8) . . ?
C13 N2 C00D 124.39(12) . . ?
H2 N2 C00D 117.81(8) . . ?
H2 N2 C13 117.81(7) . . ?
C00D C12 C11 119.07(14) . . ?
C7 C12 C11 120.29(15) . . ?
C7 C12 C00D 120.53(15) . . ?
C6 C5 C4 115.55(13) . . ?
C13 C5 C4 120.67(12) . . ?
C13 C5 C6 123.69(12) . . ?
O3 N1 O2 123.47(15) . . ?
C6 N1 O2 118.73(13) . . ?
C6 N1 O3 117.79(14) . . ?
C2 C1 C6 118.76(16) . . ?
H1 C1 C6 120.62(10) . . ?
H1 C1 C2 120.62(10) . . ?
C12 C11 N3 119.73(14) . . ?
C10 C11 N3 121.61(15) . . ?
C10 C11 C12 118.59(16) . . ?
C3 C4 C5 121.97(15) . . ?
H4 C4 C5 119.01(9) . . ?
H4 C4 C3 119.01(10) . . ?
N1 C6 C5 120.91(13) . . ?
C1 C6 C5 123.58(14) . . ?
C1 C6 N1 115.47(13) . . ?
N2 C00D O1 121.24(14) . . ?
C12 C00D O1 122.92(14) . . ?
C12 C00D N2 115.82(12) . . ?
N2 C13 N3 108.45(11) . . ?
C5 C13 N3 113.89(12) . . ?
C5 C13 N2 110.93(11) . . ?
C2 C3 C4 120.19(16) . . ?
H3a C3 C4 119.90(10) . . ?
H3a C3 C2 119.90(10) . . ?
C8 C7 C12 119.77(19) . . ?
H7 C7 C12 120.11(10) . . ?
H7 C7 C8 120.11(13) . . ?
C3 C2 C1 119.95(16) . . ?
H2a C2 C1 120.02(10) . . ?
H2a C2 C3 120.02(10) . . ?
C9 C10 C11 119.94(18) . . ?
H10 C10 C11 120.03(11) . . ?
H10 C10 C9 120.03(12) . . ?
C9 C8 C7 119.60(19) . . ?
H8 C8 C7 120.20(13) . . ?
H8 C8 C9 120.20(12) . . ?
C8 C9 C10 121.77(18) . . ?
H9 C9 C10 119.12(12) . . ?
H9 C9 C8 119.12(12) . . ?
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
O1 C00D 1.2391(18) . ?
N3 C11 1.370(2) . ?
N3 C13 1.4499(18) . ?
N3 H3 0.8600 . ?
O2 N1 1.2267(19) . ?
O3 N1 1.2269(18) . ?
N2 C00D 1.3543(19) . ?
N2 C13 1.4527(18) . ?
N2 H2 0.8600 . ?
C12 C11 1.400(2) . ?
C12 C00D 1.474(2) . ?
C12 C7 1.401(2) . ?
C5 C4 1.396(2) . ?
C5 C6 1.405(2) . ?
C5 C13 1.537(2) . ?
N1 C6 1.465(2) . ?
C1 C6 1.386(2) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9300 . ?
C11 C10 1.407(2) . ?
C4 C3 1.392(2) . ?
C4 H4 0.9300 . ?
C3 C2 1.386(3) . ?
C3 H3a 0.9300 . ?
C7 C8 1.388(3) . ?
C7 H7 0.9300 . ?
C2 H2a 0.9300 . ?
C10 C9 1.371(3) . ?
C10 H10 0.9300 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
