Redox Cascades and Making of a C-C Bond: 1,2-Benzodiazinyl Radicals and a Copper Complex of a Benzodiazine.
Mondal, Sandip; Bera, Sachinath; Ghosh, Prasanta; The Journal of organic chemistry 84 (2019) 1871–1881; doi:10.1021/acs.joc.8b02858

data_4033738
_publ_section_title
;
 Redox Cascades and Making of a C-C Bond: 1,2-Benzodiazinyl Radicals and a
 Copper Complex of a Benzodiazine.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1871
_journal_page_last               1881
_journal_paper_doi               10.1021/acs.joc.8b02858
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C113 H82 Cu2 N4 O7 P4'
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_cell_length_b                   21.5116(10)
_cell_length_c                   16.3696(7)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.64
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_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.639
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
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_exptl_transmission_factor_min   0.740
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8352
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_refine_ls_R_factor_all          0.0612
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_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.3199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1395
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_reflns_number_gt                6877
_reflns_number_total             8352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b02858_si_002.cif
_cod_data_source_block           1_CH3OH
_cod_original_sg_symbol_H-M      'P 21/c'
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_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8202
_shelx_hkl_checksum              89171