<i>PSSP</i>, a computer program for the crystal structure solution of molecular materials from X-ray powder diffraction data
Pagola, Silvina; Stephens, Peter W.; Journal of Applied Crystallography 43 (2010) 370–376; doi:10.1107/S0021889810005509

data_2300271
_publ_section_title
;
 <i>PSSP</i>, a computer program for the crystal structure solution of
 molecular materials from X-ray powder diffraction data
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              370
_journal_page_last               376
_journal_paper_doi               10.1107/S0021889810005509
_journal_volume                  43
_journal_year                    2010
_chemical_formula_moiety         'C8 H10 O2'
_chemical_formula_sum            'C8 H10 O2'
_chemical_formula_weight         138.17
_chemical_name_systematic
;
1,4-benzenedimethanol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90.0
_cell_angle_beta                 101.258(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.8417(3)
_cell_length_b                   15.4813(4)
_cell_length_c                   4.8422(1)
_cell_measurement_temperature    298
_cell_volume                     723.57(3)
_diffrn_measurement_device_type  'Huber adapted'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.1499
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_max       4
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             296.0
_pd_char_colour                  white
_pd_char_particle_morphology     powder
_pd_proc_info_excluded_regions
;
61.0-61.43 degrees 
;
_pd_proc_ls_background_function
;
GSAS Background function number 2 with 36 terms.
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
 Pseudovoigt profile function as parameterized in
 P. Thompson et al. J. Appl. Cryst. 20 (1987) 79-83, with 
 asymmetry correction of L. W. Finger et al. 
 J. Appl. Cryst.27 (1994) 892-900, and microstrain broadening 
 by P. W. Stephens, J. Appl. Cryst. 32 (1999) 281-289.
;
_pd_proc_ls_prof_R_factor        0.0334
_pd_proc_ls_prof_wR_expected     0.0277
_pd_proc_ls_prof_wR_factor       0.0424
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.56
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    18
_refine_ls_number_parameters     112
_refine_ls_number_restraints     58
_refine_ls_R_Fsqd_factor         0.09823
_refine_ls_R_I_factor            0.0815
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.134
_reflns_d_resolution_low         8.191
_reflns_number_total             525
_cod_data_source_file            hx5102.cif
_cod_data_source_block           1,4-benzenedimethanol
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uiso' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2300271