#------------------------------------------------------------------------------
#$Date: 2019-12-26 20:21:54 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300654.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300654
loop_
_publ_author_name
'Likhacheva, Anna Y.'
'Rashchenko, Sergey V.'
'Litasov, Konstantin D.'
_publ_section_title
;
 High-pressure structural properties of naphthalene up to 6 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             2013-04-20T16:20
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-04-20T16:20  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 124.507(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.8031(7)
_cell_length_b                   5.7597(4)
_cell_length_c                   8.4596(15)
_cell_volume                     313.31(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        31.4217
_pd_meas_2theta_range_min        0.021
_pd_meas_number_of_points        2228
_pd_phase_name                   naphthalene
_pd_prep_pressure                1.9
_pd_proc_2theta_range_inc        0.0141
_pd_proc_2theta_range_max        31.4217
_pd_proc_2theta_range_min        0.021
_pd_proc_info_datetime           2013-04-20T16:20:45
_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:    6386.93     2:   -1202.88     3:    134.409     4:   -611.201    
      5:    444.766     6:   -146.458     7:   -22.5236     8:    34.2963    
      9:   -38.3829    10:    10.7689    11:   -26.0202    12:    40.6351    
     13:   -19.2914    14:    1.33878    15:   -13.1101    16:    16.2650    
     17:   -19.9229    18:    6.82073    19:   -9.97962    20:    21.8401    
     21:   -5.71087    22:   0.821030    23:   -6.08204    24:   -4.24305    
     25:    5.23973    26:    3.95090    27:    5.24440    28:   -8.06753    
     29:    11.4822    30:   -4.64317    31:    6.67208    32:   -9.25287    
     33:    6.20590    34:   -8.44370    35:    11.1526    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.375 Frac     0.660  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.664 Frac     0.340  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.40115, Max=   1.79342
;
_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)   = 2989.260 #2(GV)   =  -38.837 #3(GW)   =    3.963
 #4(LX)   =    0.000 #5(LY)   =   26.844 #6(trns) =    0.000
 #7(asym) =   0.1032 #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        0.0047
_pd_proc_ls_prof_wR_expected     0.0125
_pd_proc_ls_prof_wR_factor       0.0069
_pd_proc_number_of_points        2228
_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         0.13049
_refine_ls_shift/su_max          2.51
_refine_ls_shift/su_mean         0.67
_reflns_d_resolution_high        1.048
_reflns_d_resolution_low         6.971
_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             287
_cod_data_source_file            kk5159sup5.cif
_cod_data_source_block           REF1_publ_190
_cod_depositor_comments
;
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
2011-04-26 (15 times).

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        313.31(6)
_cod_database_code               2300654
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x+1/2,+y+1/2,-z
-1 -x,-y,-z
-2 +x+1/2,-y+1/2,+z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.0874(7) 0.0215(7) 0.3382(5) 1.0 Uiso 0.037 4
C C2 0.1163(9) 0.1690(7) 0.2282(4) 1.0 Uiso 0.03 4
C C3 0.0492(6) 0.1091(4) 0.0375(4) 1.0 Uiso 0.024 4
C C4 0.0791(7) 0.2609(6) -0.0787(5) 1.0 Uiso 0.024 4
C C5 -0.0147(7) -0.1958(6) 0.2621(5) 1.0 Uiso 0.03 4
H H1 0.1330(23) 0.0701(28) 0.4610(7) 1.0 Uiso 0.044 4
H H2 0.1689(33) 0.3143(10) 0.2826(22) 1.0 Uiso 0.037 4
H H4 0.1420(18) 0.4060(9) -0.037(4) 1.0 Uiso 0.028 4
H H5 -0.0326(12) -0.2992(14) 0.3365(8) 1.0 Uiso 0.037 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 20.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
H 16.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 120.2(4) 1_555 1_555 n
C2 C1 H1 117.8(12) 1_555 1_555 n
C5 C1 H1 122.0(12) 1_555 1_555 n
C1 C2 C3 121.44(34) 1_555 1_555 n
C1 C2 H2 114.7(16) 1_555 1_555 n
C3 C2 H2 123.5(15) 1_555 1_555 n
C2 C3 C3 118.6(4) 1_555 -1_555 n
C2 C3 C4 122.06(26) 1_555 1_555 n
C3 C3 C4 119.4(4) -1_555 1_555 n
C3 C4 C5 120.53(33) 1_555 -1_555 n
C3 C4 H4 122.8(24) 1_555 1_555 n
C5 C4 H4 116.7(24) -1_555 1_555 n
C1 C5 C4 119.9(4) 1_555 -1_555 n
C1 C5 H5 121.0(6) 1_555 1_555 n
C4 C5 H5 119.0(6) -1_555 1_555 n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.370(5) 1_555 n
C1 C5 1.426(4) 1_555 n
C1 H1 0.930(6) 1_555 n
C1 H2 1.951(16) 1_555 n
C1 H5 2.067(8) 1_555 n
C2 C1 1.370(5) 1_555 n
C2 C3 1.428(4) 1_555 n
C2 H1 1.982(12) 1_555 n
C2 H2 0.931(6) 1_555 n
C3 C2 1.428(4) 1_555 n
C3 C3 1.421(4) -1_555 n
C3 C4 1.430(4) 1_555 n
C3 H2 2.091(15) 1_555 n
C3 H4 2.087(22) 1_555 n
C4 C3 1.430(4) 1_555 n
C4 C5 1.385(5) -1_555 n
C4 H4 0.932(5) 1_555 n
C4 H5 2.010(8) -1_555 n
C5 C1 1.426(4) 1_555 n
C5 C4 1.385(5) -1_555 n
C5 H1 2.075(12) 1_555 n
C5 H4 1.987(25) -1_555 n
C5 H5 0.932(6) 1_555 n
H1 C1 0.930(6) 1_555 n
H1 C2 1.982(12) 1_555 n
H1 C5 2.075(12) 1_555 n
H2 C1 1.951(16) 1_555 n
H2 C2 0.931(6) 1_555 n
H2 C3 2.091(15) 1_555 n
H4 C3 2.087(22) 1_555 n
H4 C4 0.932(5) 1_555 n
H4 C5 1.987(25) -1_555 n
H5 C1 2.067(8) 1_555 n
H5 C4 2.010(8) -1_555 n
H5 C5 0.932(6) 1_555 n
loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
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8690.0 0.0001151 8652.37695 8652.37695
8680.0 0.0001152 8660.04102 8660.04102
8740.0 0.0001144 8679.46875 8679.46875
8710.0 0.0001148 8704.16504 8713.65625
8640.0 0.0001157 8729.42969 8740.87012
8640.0 0.0001157 8751.94824 8766.00293
8700.0 0.0001149 8769.53516 8787.28418
8730.0 0.0001145 8780.87500 8804.78125
8770.0 0.0001140 8785.35547 8824.28027
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10900.0 0.0000917 8681.76660 11048.01563
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8590.0 0.0001164 8501.69043 8569.10254
8500.0 0.0001176 8463.95020 8496.57324
8400.0 0.0001190 8426.81348 8448.61914
8350.0 0.0001198 8390.60840 8407.29102
8360.0 0.0001196 8355.61230 8368.95215
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8060.0 0.0001241 8047.09229 8047.09229
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8040.0 0.0001244 8009.99756 8009.99756
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7960.0 0.0001256 7974.21680 7974.21680
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7870.0 0.0001271 7903.18750 7903.18750
7890.0 0.0001267 7885.07959 7885.07959
7880.0 0.0001269 7866.72754 7866.72754
7850.0 0.0001274 7848.10059 7848.10059
7860.0 0.0001272 7829.17480 7829.17480
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7750.0 0.0001290 7790.41992 7790.41992
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7690.0 0.0001300 7750.50488 7750.50488
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7380.0 0.0001355 7399.98633 7399.98633
7400.0 0.0001351 7380.78076 7380.78076
7400.0 0.0001351 7361.88281 7361.88281
7400.0 0.0001351 7343.28711 7343.28711
7350.0 0.0001361 7325.00439 7325.00439
7280.0 0.0001374 7307.03076 7307.03076
7250.0 0.0001379 7289.36426 7289.36426
7230.0 0.0001383 7271.99951 7271.99951
7210.0 0.0001387 7254.92627 7254.92627
7190.0 0.0001391 7238.13623 7238.13623
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7140.0 0.0001401 7205.34912 7205.34912
7160.0 0.0001397 7189.32324 7189.32324
7180.0 0.0001393 7173.52295 7173.52295
7160.0 0.0001397 7157.93164 7157.93164
7170.0 0.0001395 7142.52832 7142.52832
7140.0 0.0001401 7127.29736 7127.29736
7120.0 0.0001404 7112.22217 7112.22217
7160.0 0.0001397 7097.28271 7097.28271
7160.0 0.0001397 7082.46582 7082.46582
7130.0 0.0001403 7067.75098 7067.75098
7090.0 0.0001410 7053.12939 7053.12939
7060.0 0.0001416 7038.58350 7038.58350
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