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
Yadav, Priyanka; Awasthi, Satish K.; New Journal of Chemistry 45 (2021) 15928–15941; doi:10.1039/D1NJ01149A

data_7060860
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/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'