Insights into the Mechanism of Anodic N-N Bond Formation by Dehydrogenative Coupling.
Gieshoff, Tile; Kehl, Anton; Schollmeyer, Dieter; Moeller, Kevin D.; Waldvogel, Siegfried R.; Journal of the American Chemical Society 139 (2017) 12317–12324; doi:10.1021/jacs.7b07488

data_4131607
_publ_section_title
;
 Insights into the Mechanism of Anodic N-N Bond Formation by
 Dehydrogenative Coupling.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12317
_journal_page_last               12324
_journal_paper_doi               10.1021/jacs.7b07488
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C18 H16 Cl2 N2 O2'
_chemical_formula_sum            'C18 H16 Cl2 N2 O2'
_chemical_formula_weight         363.23
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 100.6450(19)
_cell_angle_gamma                90
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_cell_length_b                   8.7452(7)
_cell_length_c                   15.7923(13)
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_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      2.3289
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART APEX II'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         27.808
_diffrn_reflns_theta_min         2.276
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_type   'multi scans'
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             752
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_refine_ls_number_reflns         4079
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_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.8466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3160
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b07488_si_002.cif
_cod_data_source_block           tgi293f1
_cod_original_sg_symbol_H-M      'P 21/n'
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              75172
_shelx_hkl_checksum              84277