3-Acetylamino-1,4-benzoquinone 4-Oxime
Adatia, T.; Barjesteh, H.; Charalambous, J.; Choi, N.; McPartlin, M.; Acta Crystallographica Section C 51 (1995) 1187–1189; doi:10.1107/S0108270194012837

data_2003550
_publ_section_title
;
 3-Acetylamino-1,4-benzoquinone 4-Oxime
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1187
_journal_page_last               1189
_journal_paper_doi               10.1107/S0108270194012837
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C8 H8 N2 O3'
_chemical_formula_sum            'C8 H8 N2 O3'
_chemical_formula_weight         180.16
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'SHELX86 (Sheldrick, 1985)'
_cell_angle_alpha                90.
_cell_angle_beta                 94.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.652(3)
_cell_length_b                   12.754(3)
_cell_length_c                   3.841(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     813.4(5)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.001
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1684
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.47
_exptl_crystal_description       needle-like
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.3
_refine_diff_density_min         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.37
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     79
_refine_ls_number_reflns         548
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0545
_reflns_number_observed          548
_reflns_number_total             1341
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1105.cif
_cod_data_source_block           ha1105a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003550