2-Hydroxy-1,4-naphthoquinone
Dekkers, J.; Kooijman, H.; Kroon, J.; Grech, E.; Acta Crystallographica Section C 52 (1996) 2896–2899; doi:10.1107/S0108270196007664

data_2005557
_publ_section_title
;
 2-Hydroxy-1,4-naphthoquinone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2896
_journal_page_last               2899
_journal_paper_doi               10.1107/S0108270196007664
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C10 H6 O3'
_chemical_formula_weight         174.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.080(7)
_cell_angle_beta                 75.480(6)
_cell_angle_gamma                76.480(7)
_cell_formula_units_Z            4
_cell_length_a                   7.1195(6)
_cell_length_b                   9.5287(8)
_cell_length_c                   12.3059(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.06
_cell_measurement_theta_min      9.63
_cell_volume                     782.98(11)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection       'Locally modified CAD4-Version 5 Software'
_computing_data_reduction        'HELENA (Spek, 1993)'
_computing_molecular_graphics    'PLUTON (Spek, 1994)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf Nonius CAD4-F'
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  'Zr filter'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5703
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3601
_refine_ls_R_factor_obs          0.0424
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef F^2^
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0688P)^2^+0.0492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1258
_refine_ls_wR_factor_obs         0.1258
_reflns_number_observed          3601
_reflns_number_total             3601
_reflns_observed_criterion       >=1.5sigma(I)
_cod_data_source_file            ab1365.cif
_cod_data_source_block           A031A
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0688P)^2^+0.0492P] 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^)+( 0.0688P)^2^+0.0492P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        ' C10 H6 O3'
_cod_database_code               2005557