Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
Matsubara, Ryosuke; Ando, Akihiro; Hasebe, Hayu; Kim, Hojin; Tsuneda, Takao; Hayashi, Masahiko; The Journal of organic chemistry 85 (2020) 5959–5972; doi:10.1021/acs.joc.0c00326

data_4038253
_publ_section_title
;
 Synthesis and Synthetic Application of Chloro- and Bromofuroxans.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5959
_journal_page_last               5972
_journal_paper_doi               10.1021/acs.joc.0c00326
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety         'C10 H6 Cl2 N2 O2'
_chemical_formula_sum            'C10 H6 Cl2 N2 O2'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.164(5)
_cell_angle_beta                 95.909(6)
_cell_angle_gamma                103.111(5)
_cell_formula_units_Z            2
_cell_length_a                   5.5643(19)
_cell_length_b                   9.865(4)
_cell_length_c                   10.798(4)
_cell_measurement_reflns_used    802
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.328
_cell_volume                     522.8(3)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        Unknown
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_theta_full        23.82
_diffrn_reflns_theta_max         23.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            NONE
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NONE
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_exptl_crystal_size_mid          0.041
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_refine_ls_structure_factor_coef Fsqd
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'w = 1/[\s^2^(Fo^2^)+(0.0377P)^2^+0.0569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           AA1010_PTLC_b_0am
_cod_depositor_comments
'Adding full bibliography for 4038245--4038253.cif.'
_cod_original_cell_volume        522.8(4)
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