In situ neutron diffraction studies of single crystals and powders during microwave irradiation
Harrison, Andrew; Ibberson, Richard; Robb, Graeme; Whittaker, Gavin; Wilson, Chick; Youngson, Douglas; Faraday Discussions 122 (2003) 363–379; doi:10.1039/b203379h

data_1516482
_publ_section_title
;
 In situ neutron diffraction studies of single crystals and powders during
 microwave irradiation
;
_journal_coden_ASTM              FDISE6
_journal_name_full               'Faraday Discussions'
_journal_page_first              363
_journal_page_last               379
_journal_paper_doi               10.1039/b203379h
_journal_volume                  122
_journal_year                    2003
_chemical_formula_sum            'C9 H8 O4'
_chemical_formula_weight         180.16
_chemical_name_common            Aspirin
_chemical_name_systematic        '2-(acetoyloxy)benzoic acid'
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.89(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.233(3)
_cell_length_b                   6.5440(10)
_cell_length_c                   11.231(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(1)
_cell_volume                     821.2(3)
_computing_molecular_graphics    'ORTEP (Johnson, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  0.085
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2794
_exptl_absorpt_coefficient_mu    '1.0550, at 1 Angstrom'
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.45
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and it is calculated as: 
mu = 0.80 + 0.75 * lambda  [cm^-1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             21
_exptl_crystal_size_max          8
_exptl_crystal_size_mid          4
_exptl_crystal_size_min          1.5
_refine_diff_density_max         0.112
_refine_diff_density_min         -0.094
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.06
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.3996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.2678
_reflns_number_gt                625
_reflns_number_total             625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            program.txt
_cod_data_source_block           asp300
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1516482