#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/39/2003972.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003972
loop_
_publ_author_name
'Kingsford-Adaboh, R.'
'Kashino, S.'
_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
_symmetry_space_group_name_Hall  '-P 2ybc'
_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'
_diffrn_measurement_method       'ω/2θ scans'
_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
_refine_diff_density_min         -0.25
_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/σ²(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
_cod_data_source_block           as1161a
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
O(1) -0.3451(8) 0.0355(2) -0.2166(2) 6.4(2)
C(1) -0.125(1) 0.2097(4) -0.0757(4) 4.8(2)
C(2) -0.019(1) 0.2955(4) -0.0034(5) 5.5(2)
C(3) 0.154(1) 0.2739(4) 0.1101(4) 5.6(3)
C(4) 0.217(1) 0.1719(4) 0.1477(4) 5.1(2)
C(5) 0.109(1) 0.0879(3) 0.0748(4) 3.8(2)
C(6) -0.063(1) 0.1066(3) -0.0381(3) 3.9(2)
C(7) -0.184(1) 0.0198(3) -0.1176(4) 4.2(2)
C(8) -0.091(2) 0.4038(6) -0.0407(8) 6.0(5)
H(1) -0.248 0.2239 -0.1516 4(1)
H(3) 0.247 0.3357 0.1630 9(1)
H(4) 0.338 0.1597 0.2253 9(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(6) . . 122.3(4) yes
C(1) C(2) C(3) . . 117.0(4) yes
C(1) C(2) C(8) . . 122.6(6) yes
C(3) C(2) C(8) . . 120.4(5) yes
C(2) C(3) C(4) . . 121.0(4) yes
C(3) C(4) C(5) . . 121.1(4) yes
C(4) C(5) C(6) . . 119.3(4) yes
C(4) C(5) C(7) . 3_555 119.5(4) yes
C(6) C(5) C(7) . 3_555 121.2(3) yes
C(1) C(6) C(5) . . 119.3(4) yes
C(1) C(6) C(7) . . 119.7(4) yes
C(5) C(6) C(7) . . 121.0(4) yes
O(1) C(7) C(5) . 3_555 120.7(4) yes
O(1) C(7) C(6) . . 121.5(4) yes
C(5) C(7) C(6) 3_555 . 117.8(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(7) . 1.232(4) yes
C(1) C(2) . 1.396(5) yes
C(1) C(6) . 1.396(5) yes
C(2) C(3) . 1.402(6) yes
C(2) C(8) . 1.464(8) yes
C(3) C(4) . 1.383(5) yes
C(4) C(5) . 1.385(5) yes
C(5) C(6) . 1.388(5) yes
C(5) C(7) 3_555 1.476(5) yes
C(6) C(7) . 1.467(5) yes
