<i>N</i>-[2-(<i>N</i>'-Hydroxy-<i>N</i>-oxidodiaziniumyl)-3-methylbutyl]octanamide
Chang, Rakwoo; Shin, Whanchul; Acta Crystallographica Section C 54 (1998) 827–829; doi:10.1107/S0108270198000729

data_2007320
_publ_section_title
<i>N</i>-[2-(<i>N</i>'-Hydroxy-<i>N</i>-oxidodiaziniumyl)-3-methylbutyl]octanamide
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1107/S0108270198000729
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C13 H27 N3 O3'
_chemical_formula_sum            'C13 H27 N3 O3'
_chemical_formula_weight         273.38
_chemical_name_systematic
;
N-(2-(N-Oxido-N'-hydroxydiazinyl)-3-methylbutyl)octanamide
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.55(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.669(7)
_cell_length_b                   10.722(8)
_cell_length_c                   10.802(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.47
_cell_measurement_theta_min      11.37
_cell_volume                     1675.4(18)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Yoon et al., 1994)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.044
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2484
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      1.06(2)
_exptl_crystal_density_method    'flotation in n-hexane/dichloromethane'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.042(3)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_obs   1.083
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.111
_refine_ls_R_factor_obs          .067
_refine_ls_shift/esd_max         -0.008
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.1606P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.198
_refine_ls_wR_factor_obs         .159
_reflns_number_observed          1547
_reflns_number_total             2484
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            de1075.cif
_cod_data_source_block           nn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.1606P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0828P)^2^+1.1606P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1675.4(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007320