#------------------------------------------------------------------------------
#$Date: 2019-12-26 20:21:29 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246045 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/06/2300652.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_2300652
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             2013-04-17T15:53
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-04-17T15:53  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 125.494(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.4494(13)
_cell_length_b                   5.6208(8)
_cell_length_c                   8.2917(26)
_cell_volume                     282.67(12)
_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        32.6202
_pd_meas_2theta_range_min        0.021
_pd_meas_number_of_points        2313
_pd_phase_name                   naphthalene
_pd_prep_pressure                4.85
_pd_proc_2theta_range_inc        0.0141
_pd_proc_2theta_range_max        32.6202
_pd_proc_2theta_range_min        0.021
_pd_proc_info_datetime           2013-04-17T15:53:23
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 34 terms.
 Shifted Chebyshev function of 1st kind
      1:    4374.45     2:   -688.039     3:    72.9127     4:   -384.206    
      5:    283.151     6:   -103.986     7:    8.86457     8:    11.4963    
      9:   -18.3127    10:   -7.09524    11:   0.797146    12:    26.5080    
     13:   -2.82961    14:   -20.0280    15:    5.83090    16:   0.604308    
     17:    1.32805    18:   -6.80070    19:    1.99399    20:    12.2537    
     21:    4.73455    22:   -6.75058    23:    7.79261    24:   -7.17910    
     25:    3.39135    26:    3.43804    27:  -0.749753    28:    2.32578    
     29:  -0.952917    30:  -0.767987    31:   -6.80608    32:   -5.18600    
     33:    2.84484    34:    3.84208    
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     1.478 Frac     0.584  h= 0.000  k= 0.000  l= 1.000
 AXIS  2 Ratio=     1.574 Frac     0.416  h= 1.000  k= 0.000  l= 0.000
 Prefered orientation correction range: Min=   0.36401, Max=   1.87008
;
_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)   = 3149.470 #2(GV)   =  -11.791 #3(GW)   =    4.691
 #4(LX)   =    0.251 #5(LY)   =   49.683 #6(trns) =    0.000
 #7(asym) =   0.2767 #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        0.0054
_pd_proc_ls_prof_wR_expected     0.0151
_pd_proc_ls_prof_wR_factor       0.0074
_pd_proc_number_of_points        2313
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.50
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_restraints     10
_refine_ls_R_Fsqd_factor         0.14248
_refine_ls_shift/su_max          3.02
_refine_ls_shift/su_mean         0.87
_reflns_d_resolution_high        1.045
_reflns_d_resolution_low         6.751
_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             256
_cod_data_source_file            kk5159sup9.cif
_cod_data_source_block           REF1_publ_485
_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        282.67(9)
_cod_database_code               2300652
_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 0.0845(8) 0.0201(7) 0.3370(5) 1.0 Uiso 0.034 4
C C2 0.1168(8) 0.1705(7) 0.2280(4) 1.0 Uiso 0.03 4
C C3 0.0503(7) 0.1092(4) 0.0368(4) 1.0 Uiso 0.021 4
C C4 0.0792(8) 0.2624(7) -0.0799(5) 1.0 Uiso 0.021 4
C C5 -0.0139(8) -0.1991(7) 0.2625(5) 1.0 Uiso 0.03 4
H H1 0.1267(21) 0.060(4) 0.4616(7) 1.0 Uiso 0.035 4
H H2 0.1811(25) 0.3154(10) 0.278(4) 1.0 Uiso 0.03 4
H H4 0.1442(22) 0.4079(10) -0.035(5) 1.0 Uiso 0.025 4
H H5 -0.0314(13) -0.3022(15) 0.3379(8) 1.0 Uiso 0.03 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 120.7(4) 1_555 1_555 n
C2 C1 H1 121.5(14) 1_555 1_555 n
C5 C1 H1 117.8(14) 1_555 1_555 n
C1 C2 C3 121.16(34) 1_555 1_555 n
C1 C2 H2 120.4(22) 1_555 1_555 n
C3 C2 H2 118.4(22) 1_555 1_555 n
C2 C3 C3 117.6(4) 1_555 -1_555 n
C2 C3 C4 122.32(24) 1_555 1_555 n
C3 C3 C4 120.1(4) -1_555 1_555 n
C3 C4 C5 121.0(4) 1_555 -1_555 n
C3 C4 H4 121.9(26) 1_555 1_555 n
C5 C4 H4 117.0(26) -1_555 1_555 n
C1 C5 C4 119.4(4) 1_555 -1_555 n
C1 C5 H5 120.5(6) 1_555 1_555 n
C4 C5 H5 120.1(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 1.357(4) 1_555 n
C1 C5 1.383(4) 1_555 n
C1 H1 0.915(5) 1_555 n
C1 H2 1.982(20) 1_555 n
C1 H5 2.009(7) 1_555 n
C2 C1 1.357(4) 1_555 n
C2 C3 1.402(4) 1_555 n
C2 H1 1.995(13) 1_555 n
C2 H2 0.913(5) 1_555 n
C3 C2 1.402(4) 1_555 n
C3 C3 1.3824(34) -1_555 n
C3 C4 1.402(4) 1_555 n
C3 H2 2.004(22) 1_555 n
C3 H4 2.038(24) 1_555 n
C4 C3 1.402(4) 1_555 n
C4 C5 1.342(4) -1_555 n
C4 H4 0.912(5) 1_555 n
C4 H5 1.967(7) -1_555 n
C5 C1 1.383(4) 1_555 n
C5 C4 1.342(4) -1_555 n
C5 H1 1.982(15) 1_555 n
C5 H4 1.935(26) -1_555 n
C5 H5 0.916(6) 1_555 n
H1 C1 0.915(5) 1_555 n
H1 C2 1.995(13) 1_555 n
H1 C5 1.982(15) 1_555 n
H2 C1 1.982(20) 1_555 n
H2 C2 0.913(5) 1_555 n
H2 C3 2.004(22) 1_555 n
H4 C3 2.038(24) 1_555 n
H4 C4 0.912(5) 1_555 n
H4 C5 1.935(26) -1_555 n
H5 C1 2.009(7) 1_555 n
H5 C4 1.967(7) -1_555 n
H5 C5 0.916(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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5890.0 0.0001698 5880.10840 5892.58594
5890.0 0.0001698 5853.71240 5868.86768
5880.0 0.0001701 5828.94873 5848.22217
5860.0 0.0001706 5805.85498 5832.71094
5850.0 0.0001709 5784.41064 5827.21436
5840.0 0.0001712 5764.54492 5841.14746
5880.0 0.0001701 5746.15186 5888.74463
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6160.0 0.0001623 5713.25928 6144.43115
6360.0 0.0001572 5698.46240 6351.56055
6570.0 0.0001522 5684.56494 6565.94092
6680.0 0.0001497 5671.41553 6706.78467
6570.0 0.0001522 5658.86621 6671.06006
6350.0 0.0001575 5646.78613 6453.85254
6110.0 0.0001637 5635.04590 6168.19775
5900.0 0.0001695 5623.52979 5923.12451
5780.0 0.0001730 5612.13916 5762.04541
5710.0 0.0001751 5600.78223 5674.05518
5670.0 0.0001764 5589.38281 5629.30811
5640.0 0.0001773 5577.87256 5603.95801
5620.0 0.0001779 5566.20166 5585.76514
5590.0 0.0001789 5554.32422 5570.01904
5560.0 0.0001799 5542.21045 5555.19189
5530.0 0.0001808 5529.83008 5540.76074
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5500.0 0.0001818 5504.23633 5512.28955
5500.0 0.0001818 5491.01367 5498.03418
5520.0 0.0001812 5477.51123 5483.68506
5510.0 0.0001815 5463.74170 5469.21240
5490.0 0.0001821 5449.71533 5454.59619
5470.0 0.0001828 5435.45752 5435.45752
5420.0 0.0001845 5420.98193 5420.98193
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5400.0 0.0001852 5391.49219 5391.49219
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5320.0 0.0001880 5361.44775 5361.44775
5310.0 0.0001883 5346.28906 5346.28906
5280.0 0.0001894 5331.07324 5331.07324
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5270.0 0.0001898 5270.17529 5270.17529
5250.0 0.0001905 5255.06641 5255.06641
5220.0 0.0001916 5240.04639 5240.04639
5190.0 0.0001927 5225.13525 5225.13525
5210.0 0.0001919 5210.35400 5210.35400
5210.0 0.0001919 5195.71631 5195.71631
5200.0 0.0001923 5181.23828 5181.23828
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5000.0 0.0002000 5022.91846 5022.91846
5000.0 0.0002000 5011.09277 5011.09277
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4950.0 0.0002020 4976.79688 4976.79688
4970.0 0.0002012 4965.73730 4965.73730
4970.0 0.0002012 4954.85303 4954.85303
4960.0 0.0002016 4944.13086 4944.13086
4960.0 0.0002016 4933.56738 4933.56738
4950.0 0.0002020 4923.15186 4923.15186
4920.0 0.0002033 4912.87354 4912.87354
4870.0 0.0002053 4902.72510 4902.72510
4880.0 0.0002049 4892.69824 4892.69824
4910.0 0.0002037 4882.77686 4882.77686
4920.0 0.0002033 4872.95996 4872.95996
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4870.0 0.0002053 4853.58984 4853.58984
4870.0 0.0002053 4844.02051 4844.02051
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4810.0 0.0002079 4815.66211 4815.66211
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4730.0 0.0002114 4796.97412 4796.97412
4720.0 0.0002119 4787.67139 4787.67139
4720.0 0.0002119 4778.38965 4778.38965
4740.0 0.0002110 4769.12256 4769.12256
4750.0 0.0002105 4759.86084 4759.86084
4740.0 0.0002110 4750.60400 4750.60400
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