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_2300658
_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             2013-04-23T16:12
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-04-23T16:12  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 123.777(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.9917(8)
_cell_length_b                   5.8564(5)
_cell_length_c                   8.5502(19)
_cell_volume                     332.63(9)
_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        34.3545
_pd_meas_2theta_range_min        0.021
_pd_meas_number_of_points        2436
_pd_phase_name                   naphthalene
_pd_prep_pressure                0.78
_pd_proc_2theta_range_inc        0.0141
_pd_proc_2theta_range_max        34.3545
_pd_proc_2theta_range_min        0.021
_pd_proc_info_datetime           2013-04-23T16:12:24
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    3047.45     2:   -401.566     3:    80.2392     4:   -277.165    
      5:    160.984     6:   -39.1566     7:   -13.8834     8:    18.2653    
      9:   -19.9259    10:    11.0505    11:   -25.3066    12:    11.4536    
     13:   0.333504    14:   -3.23489    15:   -3.31585    16:    1.03894    
     17:   2.432060E-0218:    10.0706    19:   -8.57219    20:    1.18380    
     21:   -1.99669    22:   -2.97458    23:    4.93493    24:  -0.489240    
     25:   -2.95256    26:    3.55344    27:   -5.45556    28:    2.72293    
     29:   -4.25447    30:  -0.136325    31:    7.52225    32:   -3.62390    
     33:   -1.02076    34:   -4.08472    35:   0.486988    36:  -0.245009    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.501 Frac     0.651  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.461 Frac     0.349  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.38583, Max=   1.81357
;
_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)   = 1813.920 #2(GV)   = -155.216 #3(GW)   =    6.882
 #4(LX)   =    1.697 #5(LY)   =   30.086 #6(trns) =    0.000
 #7(asym) =   0.0217 #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        0.0060
_pd_proc_ls_prof_wR_expected     0.0180
_pd_proc_ls_prof_wR_factor       0.0087
_pd_proc_number_of_points        2436
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.17068
_refine_ls_shift/su_max          3.14
_refine_ls_shift/su_mean         0.83
_reflns_d_resolution_high        1.104
_reflns_d_resolution_low         7.107
_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              -8
_reflns_number_total             257
_cod_data_source_file            kk5159sup3.cif
_cod_data_source_block           REF1_publ_078
_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
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Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        332.62(7)
_cod_database_code               2300658
_gsas_exptl_extinct_corr_t_min   1.00000
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