Metal Nitrite: A Powerful Oxidizing Reagent
Baidya, Mahiuddin; Yamamoto, Hisashi; Journal of the American Chemical Society 133 (2011) 13880–13882; doi:10.1021/ja206736q

data_4106737
_publ_section_title
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 Metal Nitrite: A Powerful Oxidizing Reagent
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_journal_coden_ASTM              JACSAT
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13880
_journal_page_last               13882
_journal_paper_doi               10.1021/ja206736q
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C5 H8 N O2.5'
_chemical_formula_weight         122.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.505(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.588(2)
_cell_length_b                   10.497(3)
_cell_length_c                   13.784(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1148.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7778
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.114
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             520
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.486
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                2033
_reflns_number_total             2750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja206736q_si_002.cif
_cod_data_source_block           baid07s
_cod_depositor_comments
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 Updated bibliographic information.

 Antanas Vaitkus,
 2019-10-11
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_cod_database_code               4106737