5-Hexylamino-1,2-benzoquinone 2-Oxime Monohydrate
Charalambous, J.; Thomas, T. A.; Carugo, O.; Castellani, C. B.; Acta Crystallographica Section C 52 (1996) 150–152; doi:10.1107/S0108270195003696

data_2004384
_publ_section_title
;
 5-Hexylamino-1,2-benzoquinone 2-Oxime Monohydrate
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              150
_journal_page_last               152
_journal_paper_doi               10.1107/S0108270195003696
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H20 N2 O3'
_chemical_formula_weight         240.31
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0160(10)
_cell_length_b                   11.5520(10)
_cell_length_c                   14.409(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48
_cell_measurement_theta_min      40
_cell_volume                     1334.3(3)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2853
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        '-2.3, decay correction applied'
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   'empirical (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     'Zachariasen (1963)'
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment
'H atoms positioned experimentally, then refall'
_refine_ls_number_parameters     234
_refine_ls_number_reflns         1198
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = P/Fo if Fo => P; Fo/PFo < P; P = Fomax/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.023
_reflns_number_observed          1198
_reflns_number_total             1487
_reflns_observed_criterion       3\s(I)
_cod_data_source_file            ha1110.cif
_cod_data_source_block           ha1110a
_cod_depositor_comments
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 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-17

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = P/Fo if Fo => P; Fo/PFo < P;
P = Fomax/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = P/Fo if Fo => P; Fo/PFo < P; P = Fomax/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2004384