Finding a new pathway for acid-induced nitrite reduction reaction: formation of nitric oxide with hydrogen peroxide.
Puthiyaveetil Yoosaf, Mohammed Ajmal; Ghosh, Somnath; Narayan, Yatheesh; Yadav, Munendra; Sahoo, Subash Chandra; Kumar, Pankaj; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13916–13920; doi:10.1039/c9dt02834j

data_7700984
_publ_section_title
;
 Finding a new pathway for acid-induced nitrite reduction reaction:
 formation of nitric oxide with hydrogen peroxide.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13916
_journal_page_last               13920
_journal_paper_doi               10.1039/c9dt02834j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H28 Co N5 O2, B F4'
_chemical_formula_sum            'C12 H28 B Co F4 N5 O2'
_chemical_formula_weight         420.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-02
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2017.02.24 svn.r3390 for Rigaku Oxford Diffraction, GUI svn.r5318)
;
_audit_update_record
;
2019-03-06 deposited with the CCDC.    2019-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.0277(2)
_cell_length_b                   14.5867(2)
_cell_length_c                   19.2369(3)
_cell_measurement_reflns_used    28284
_cell_measurement_temperature    129.99(12)
_cell_measurement_theta_max      27.3130
_cell_measurement_theta_min      3.3510
_cell_volume                     3655.61(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      129.99(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -58.00 -14.00   0.50   10.00    --   -9.95 125.00 120.00   88
  2  \w    -74.00   4.00   0.50   10.00    --   -9.95 -38.00-180.00  156
  3  \w    -45.00 -18.00   0.50   10.00    --   -9.95 -19.00 150.00   54
  4  \w    -53.00  -3.00   0.50   10.00    --   -9.95 125.00  60.00  100
  5  \w    -56.00 -23.00   0.50   10.00    --   -9.95 125.00   0.00   66
  6  \w    -19.00   6.00   0.50   10.00    --   10.22 -99.00 150.00   50
  7  \w     34.00  59.00   0.50   10.00    --   10.22-125.00   0.00   50
  8  \w      4.00  58.00   0.50   10.00    --   10.22  77.00 -60.00  108
  9  \w    -31.00   4.00   0.50   10.00    --   10.22 117.00  61.98   70
 10  \w     10.00  63.00   0.50   10.00    --   10.22  38.00  30.00  106
 11  \w      1.00  74.00   0.50   10.00    --   10.22  38.00  90.00  146
 12  \w    -32.00   1.00   0.50   10.00    --   10.22 117.00 -99.71   66
 13  \w     -2.00  75.00   0.50   10.00    --   10.22  19.00-120.00  154
 14  \w      3.00  28.00   0.50   10.00    --   10.22-125.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461097000
_diffrn_orient_matrix_UB_12      -0.0245570000
_diffrn_orient_matrix_UB_13      0.0060961000
_diffrn_orient_matrix_UB_21      0.0096737000
_diffrn_orient_matrix_UB_22      -0.0012996000
_diffrn_orient_matrix_UB_23      -0.0362774000
_diffrn_orient_matrix_UB_31      0.0273770000
_diffrn_orient_matrix_UB_32      0.0419074000
_diffrn_orient_matrix_UB_33      0.0024790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40479
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.416
_diffrn_reflns_theta_min         3.372
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+3.6272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3469
_reflns_number_total             3981
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02834j2.cif
_cod_data_source_block           sb-pank-2-bf4
_cod_depositor_comments
'Adding full bibliography for 7700982--7700985.cif.'
_cod_database_code               7700984
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'CoC12BF4 N5O2'
_diffrn_oxdiff_ac3_digest_frames
;
010c7974b36cb9c351f98515ea52aba6f200027d895
;
_diffrn_oxdiff_ac3_digest_hkl
;
01f01907f9a5600fe6fd35615b325fcdc51da3
;
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.885