Disordered Structure of 2-Methylanthraquinone
Kingsford-Adaboh, R.; Kashino, S.; Acta Crystallographica Section C 51 (1995) 2094–2096; doi:10.1107/S0108270195003842

data_2003972
_publ_section_title
;
 Disordered Structure of 2-Methylanthraquinone
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2094
_journal_page_last               2096
_journal_paper_doi               10.1107/S0108270195003842
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C15 H10 O2'
_chemical_formula_weight         222.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.93(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.86(1)
_cell_length_b                   12.771(6)
_cell_length_c                   10.994(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      9
_cell_volume                     540.7(14)
_computing_cell_refinement       'RASA II'
_computing_data_collection       'RASA II (Rigaku Corporation, 1990)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1102
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.23
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.21
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     85
_refine_ls_number_reflns         589
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          589
_reflns_number_total             961
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            as1161.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        541(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003972