High-pressure structural properties of naphthalene up to 6 GPa
Likhacheva, Anna Y.; Rashchenko, Sergey V.; Litasov, Konstantin D.; Journal of Applied Crystallography 47 (2014) 984–; doi:10.1107/S1600576714005937

data_2300650
_publ_section_title
;
 High-pressure structural properties of naphthalene up to 6&#x2005;GPa
;
_journal_coeditor_code           kk5159
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              984
_journal_paper_doi               10.1107/S1600576714005937
_journal_volume                  47
_journal_year                    2014
_chemical_formula_sum            'C5 H4'
_chemical_formula_weight         64.09
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             2013-04-17T17:15
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-04-17T17:15  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 123.484(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0840(6)
_cell_length_b                   5.9051(4)
_cell_length_c                   8.5731(13)
_cell_volume                     341.33(7)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.95
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.3685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0141
_pd_meas_2theta_range_max        31.0128
_pd_meas_2theta_range_min        0.021
_pd_meas_number_of_points        2199
_pd_phase_name                   naphthalene
_pd_prep_pressure                0.41
_pd_proc_2theta_range_inc        0.0141
_pd_proc_2theta_range_max        31.0128
_pd_proc_2theta_range_min        0.021
_pd_proc_info_datetime           2013-04-17T17:15:46
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 35 terms.
 Shifted Chebyshev function of 1st kind
      1:    5003.80     2:   -803.927     3:    182.123     4:   -489.149    
      5:    289.960     6:   -69.0022     7:   -29.9783     8:    54.3881    
      9:   -26.5437    10:    13.0080    11:   -44.1707    12:    15.6436    
     13:    3.13327    14:   0.773181    15:   0.502545    16:    7.25797    
     17:    9.92558    18:   -1.31081    19:   -7.50858    20:   -4.39242    
     21:   -1.93618    22:   -7.85204    23:    4.72621    24:   0.304959    
     25:    5.57488    26:   -1.16356    27:  -0.744112    28:    6.98011    
     29:   -3.29055    30:   -6.77622    31:    3.37967    32:   -5.61653    
     33:   -3.52521    34:   -18.1967    35:  -0.174369    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.330 Frac     0.622  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.637 Frac     0.378  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.43237, Max=   1.74548
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  630.397 #2(GV)   =  -35.436 #3(GW)   =    4.846
 #4(LX)   =    0.213 #5(LY)   =   21.295 #6(trns) =    0.000
 #7(asym) =   0.2879 #8(shft) =   0.0000 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0100 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0052
_pd_proc_ls_prof_wR_expected     0.0141
_pd_proc_ls_prof_wR_factor       0.0078
_pd_proc_number_of_points        2199
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.56
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.17799
_refine_ls_shift/su_max          4.45
_refine_ls_shift/su_mean         0.97
_reflns_d_resolution_high        1.115
_reflns_d_resolution_low         7.150
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -7
_reflns_number_total             257
_cod_data_source_file            kk5159sup2.cif
_cod_data_source_block           REF1_publ_041
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (35 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        341.34(5)
_cod_database_code               2300650
_gsas_exptl_extinct_corr_t_min   1.00000
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