Synthesis and structural analysis of a ZIF-9/GO composite for green catalytic C–C bond formation and N-formylation: a spectroscopic study
Kumari, Lalita; Mittal, Rupali; Khurana, Mehak; Awasthi, Satish Kumar; RSC Advances 15 (2025) 19500–19514; doi:10.1039/D5RA02165K

data_7250533
_publ_section_title
;
 Synthesis and structural analysis of a ZIF-9/GO composite for green
 catalytic C--C bond formation and N-formylation: a spectroscopic study
;
_journal_issue                   24
_journal_name_full               'RSC Advances'
_journal_page_first              19500
_journal_page_last               19514
_journal_paper_doi               10.1039/D5RA02165K
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C13 H10 N2 O2'
_chemical_formula_sum            'C13 H10 N2 O2'
_chemical_formula_weight         226.23
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-20
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-26 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.650(6)
_cell_angle_beta                 92.096(7)
_cell_angle_gamma                90.875(7)
_cell_formula_units_Z            2
_cell_length_a                   4.2781(5)
_cell_length_b                   10.2684(7)
_cell_length_c                   13.9473(10)
_cell_measurement_temperature    293(2)
_cell_volume                     592.19(9)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16077
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.013
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    0.088
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             236
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.000(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0954
_refine_ls_shift/su_max          1.382
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1992P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2469
_refine_ls_wR_factor_ref         0.2841
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1390
_reflns_number_total             2506
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra02165k2.cif
_cod_data_source_block           ly-21_
_cod_database_code               7250533
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C(H), C4(H4), C5(H5), C8(H8), C17(H17)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_shelx_res_checksum              24006
_shelx_hkl_checksum              43220
_olex2_submission_special_instructions 'No special instructions were received'