Understanding Cu(II)-based systems for C(sp<sup>3</sup>)-H bond functionalization: insights into the synthesis of aza-heterocycles.
Camats, Marc; Favier, Isabelle; Mallet-Ladeira, Sonia; Pla, Daniel; Gómez, Montserrat; Organic & biomolecular chemistry 20 (2021) 219–227; doi:10.1039/d1ob02118d

data_7158418
_publ_section_title
;
 Understanding Cu(II)-based systems for C(sp<sup>3</sup>)-H bond
 functionalization: insights into the synthesis of aza-heterocycles.
;
_journal_issue                   1
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              219
_journal_page_last               227
_journal_paper_doi               10.1039/d1ob02118d
_journal_volume                  20
_journal_year                    2021
_chemical_formula_moiety         'C9 H7 F N2'
_chemical_formula_sum            'C9 H7 F N2'
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-04-12 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.811(5)
_cell_angle_gamma                90
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_cell_length_b                   11.8055(9)
_cell_length_c                   7.1741(7)
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.78
_cell_volume                     792.53(12)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
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_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.992
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.778
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    0.1
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_exptl_absorpt_correction_T_min  0.6711
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_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.2
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_refine_diff_density_max         0.399
_refine_diff_density_min         -0.345
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1444
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0835
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_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1361P)^2^+0.8422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2489
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_reflns_Friedel_coverage         0
_reflns_number_gt                1236
_reflns_number_total             1444
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7158417--7158420.cif.'
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