CuMoO4: a heterogeneous bimetallic nanocatalyst for the C–H activation of alkenes with iodoarenes
Behera, Papita; Dora, A. Smitarani; Rout, Laxmidhar; New Journal of Chemistry 49 (2025) 18692–18697; doi:10.1039/D5NJ03598H

data_7064075
_publ_section_title
;
 CuMoO4: a heterogeneous bimetallic nanocatalyst for the C--H activation
 of alkenes with iodoarenes
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18692
_journal_page_last               18697
_journal_paper_doi               10.1039/D5NJ03598H
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '1.5(C14 H10 F2)'
_chemical_formula_sum            'C21 H15 F3'
_chemical_formula_weight         324.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_audit_update_record
;
2024-12-30 deposited with the CCDC.	2025-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.101(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6825(3)
_cell_length_b                   17.1255(4)
_cell_length_c                   12.8014(4)
_cell_measurement_reflns_used    4094
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4100
_cell_measurement_theta_min      2.0370
_cell_volume                     1609.77(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -11.00  14.00   0.50  102.84    --  -10.20  20.00 -97.00   50
  2  \w   -100.00 -74.00   0.50  102.84    --  -10.20  20.00 -97.00   52
  3  \w     25.00  51.00   0.50  102.84    --   10.00  77.00 150.00   52
  4  \w     55.00  95.00   0.50  102.84    --   10.00  77.00 150.00   80
  5  \w      9.00  34.00   0.50  102.84    --   10.00  20.00 -97.00   50
  6  \w    -41.00  12.00   0.50  102.84    --  -10.20 -77.00  30.00  106
  7  \w    -14.00  12.00   0.50  102.84    --  -10.20 -77.00 -30.00   52
  8  \w   -100.00 -62.00   0.50  102.84    --  -10.20 -77.00 -30.00   76
  9  \w    -99.00 -52.00   0.50  102.84    --  -10.20 -77.00  30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0502200000
_diffrn_orient_matrix_UB_12      0.0156667000
_diffrn_orient_matrix_UB_13      0.0512830000
_diffrn_orient_matrix_UB_21      0.0106448000
_diffrn_orient_matrix_UB_22      -0.0380564000
_diffrn_orient_matrix_UB_23      0.0228806000
_diffrn_orient_matrix_UB_31      0.0818268000
_diffrn_orient_matrix_UB_32      -0.0046786000
_diffrn_orient_matrix_UB_33      -0.0143544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.882
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8555
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         2.046
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       crystalline
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.026
_refine_ls_extinction_coef       0.0051(8)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0387
_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/[\s^2^(Fo^2^)+(0.0451P)^2^+0.2856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1069
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2266
_reflns_number_total             2894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03598h2.cif
_cod_data_source_block           pbc-360_20122024
_cod_depositor_comments
'Adding full bibliography for 7064074--7064075.cif.'
_cod_original_cell_volume        1609.77(9)
_cod_database_code               7064075
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H F'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K),
 C00L(H00L), C00N(H00N), C00O(H00O)
;
_shelx_res_checksum              6273
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.918
_oxdiff_exptl_absorpt_empirical_full_min 0.570