Temperature Dependence of the Rigid-Body Motion of Anthraquinone
Fu, Y.; Brock, C. P.; Acta Crystallographica Section B 54 (1998) 308–315; doi:10.1107/S0108768197013414

data_2105561
_publ_section_title
;
 Temperature Dependence of the Rigid-Body Motion of Anthraquinone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              308
_journal_page_last               315
_journal_paper_doi               10.1107/S0108768197013414
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C14 H8 O2'
_chemical_formula_sum            'C14 H8 O2'
_chemical_formula_weight         208.22
_chemical_melting_point          558.0(10)
_chemical_name_systematic
;
anthraquinone
;
_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'
_audit_creation_method           'created by SHELXL-93 and C P Brock'
_cell_angle_alpha                90.
_cell_angle_beta                 102.662(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.8642(6)
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_cell_length_c                   15.748(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    260.0(10)
_cell_measurement_theta_max      13.1
_cell_measurement_theta_min      10.4
_cell_volume                     476.64(9)
_computing_cell_refinement       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_data_collection       'CAD4-VAX (ENRAF-Nonius, 1988)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      260.0(10)
_diffrn_measurement_device       'ENRAF-Nonius CAD4-VAX diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.65
_diffrn_standards_decay_%        <-3.4
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_description
;
Laths.  Major faces are {001}, {100}, {111}, and {10-2}.
;
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       0.043(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_goodness_of_fit_obs   1.07
_refine_ls_hydrogen_treatment    refall
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.134
_refine_ls_wR_factor_obs         0.117
_reflns_number_observed          799
_reflns_number_total             1089
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr0524.cif
_cod_data_source_block           260
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0650P] 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^)+(0.0850P)^2^+0.0650P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        476.63(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2105561