#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/13/7051321.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051321
loop_
_publ_author_name
'Wilson, Chick C.'
'Nowell, Harriott'
_publ_section_title
;
 Methyl group librations in sterically hindered dimethylnaphthalene
 molecules: neutron diffraction studies of 1,8-dimethylnaphthalene
 between 50 and 200 K
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1063
_journal_paper_doi               10.1039/b004123h
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C12 H12'
_chemical_formula_weight         156.2
_chemical_name_common            1,8-dimethylnaphthalene
_chemical_name_systematic
;
1,8-dimethylnaphthalene                                                         
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 124.43(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.646(2)
_cell_length_b                   6.904(2)
_cell_length_c                   16.131(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    50(1)
_cell_volume                     886.1(4)
_computing_molecular_graphics    ' ORTEP (Johnson, 1994)'
_computing_structure_refinement  ' SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      50(1)
_diffrn_measurement_device       SXD
_diffrn_measurement_method       'time-of-flight LAUE diffraction'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.5-5.0
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2550
_exptl_absorpt_coefficient_mu    '2.080, at 1 Angstrom'
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
 and it is calculated as: 
          mu = 1.08 + 1.00 * lambda  [cm^-1]
;
_exptl_crystal_colour            'pale yellow    '
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             13.97
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          2.5
_exptl_crystal_size_min          1.0
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.130
_refine_ls_extinction_method     'Becker-Coppens Lorentzian model'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1423P)²+0.1472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.1823
_reflns_number_gt                1032
_reflns_number_total             1033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004123h.txt
_cod_data_source_block           18dmn50K
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.1472P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7051321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2479(5) -0.0636(6) 0.4617(4) 0.0133(8) Uani 1 d . . .
C2 C 0.1653(6) 0.0595(7) 0.4889(4) 0.0193(10) Uani 1 d . . .
C3 C 0.0872(6) 0.2312(8) 0.4373(4) 0.0210(11) Uani 1 d . . .
C4 C 0.0946(6) 0.2855(7) 0.3582(4) 0.0185(10) Uani 1 d . . .
C10 C 0.1810(5) 0.1685(6) 0.3287(4) 0.0131(9) Uani 1 d . . .
C9 C 0.2604(5) -0.0099(6) 0.3803(3) 0.0107(8) Uani 1 d . . .
C8 C 0.3432(5) -0.1221(7) 0.3448(4) 0.0153(9) Uani 1 d . . .
C7 C 0.3456(6) -0.0519(8) 0.2650(4) 0.0212(10) Uani 1 d . . .
C6 C 0.2686(6) 0.1221(8) 0.2156(4) 0.0252(11) Uani 1 d . . .
C5 C 0.1865(6) 0.2330(7) 0.2464(4) 0.0200(11) Uani 1 d . . .
C11 C 0.3224(7) -0.2451(7) 0.5254(5) 0.0227(11) Uani 1 d . . .
C12 C 0.4291(6) -0.3144(7) 0.3877(5) 0.0228(11) Uani 1 d . . .
H2 H 0.1592(18) 0.0152(19) 0.5520(12) 0.047(3) Uani 1 d . . .
H3 H 0.0210(16) 0.322(2) 0.4617(13) 0.049(4) Uani 1 d . . .
H4 H 0.0355(13) 0.4197(16) 0.3179(10) 0.038(3) Uani 1 d . . .
H5 H 0.1208(15) 0.3654(18) 0.2078(10) 0.040(3) Uani 1 d . . .
H6 H 0.272(2) 0.172(2) 0.1526(13) 0.057(4) Uani 1 d . . .
H7 H 0.4097(16) -0.1346(19) 0.2388(10) 0.040(3) Uani 1 d . . .
H111 H 0.4587(15) -0.2549(19) 0.5650(12) 0.047(3) Uani 1 d . . .
H112 H 0.2673(16) -0.3733(16) 0.4816(11) 0.046(3) Uani 1 d . . .
H113 H 0.299(2) -0.242(2) 0.5842(14) 0.059(4) Uani 1 d . . .
H121 H 0.5368(14) -0.3018(18) 0.4662(11) 0.044(3) Uani 1 d . . .
H122 H 0.3433(17) -0.4232(16) 0.3828(13) 0.048(3) Uani 1 d . . .
H123 H 0.473(2) -0.372(2) 0.3443(13) 0.056(4) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 6.646 'International Tables Vol C Table 4.4.4.1'
H H -3.739 'International Tables Vol C Table 4.4.4.1'
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 C9 119.3(4) . . ?
C2 C1 C11 115.2(4) . . ?
C9 C1 C11 125.5(4) . . ?
C1 C2 C3 122.7(5) . . ?
C1 C2 H2 117.6(8) . . ?
C3 C2 H2 119.7(8) . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 121.2(10) . . ?
C2 C3 H3 119.3(10) . . ?
C3 C4 C10 120.3(4) . . ?
C3 C4 H4 120.2(8) . . ?
C10 C4 H4 119.5(8) . . ?
C4 C10 C5 118.1(4) . . ?
C4 C10 C9 120.9(4) . . ?
C5 C10 C9 121.1(4) . . ?
C1 C9 C10 117.2(4) . . ?
C1 C9 C8 125.2(4) . . ?
C10 C9 C8 117.6(4) . . ?
C7 C8 C9 118.9(4) . . ?
C7 C8 C12 116.1(4) . . ?
C9 C8 C12 125.0(5) . . ?
C8 C7 C6 123.1(4) . . ?
C8 C7 H7 119.3(9) . . ?
C6 C7 H7 117.6(8) . . ?
C5 C6 C7 119.9(5) . . ?
C5 C6 H6 119.2(9) . . ?
C7 C6 H6 121.0(9) . . ?
C6 C5 C10 119.5(4) . . ?
C6 C5 H5 121.9(8) . . ?
C10 C5 H5 118.6(8) . . ?
C1 C11 H111 113.6(8) . . ?
C1 C11 H112 111.6(9) . . ?
H111 C11 H112 108.7(11) . . ?
C1 C11 H113 108.5(9) . . ?
H111 C11 H113 105.5(15) . . ?
H112 C11 H113 108.7(13) . . ?
C8 C12 H121 112.1(8) . . ?
C8 C12 H122 112.1(8) . . ?
H121 C12 H122 109.0(13) . . ?
C8 C12 H123 110.0(9) . . ?
H121 C12 H123 108.4(12) . . ?
H122 C12 H123 104.9(13) . . ?
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 1.395(6) . ?
C1 C9 1.433(6) . ?
C1 C11 1.520(7) . ?
C2 C3 1.399(8) . ?
C2 H2 1.097(14) . ?
C3 C4 1.370(8) . ?
C3 H3 1.113(12) . ?
C4 C10 1.422(6) . ?
C4 H4 1.089(12) . ?
C10 C5 1.429(7) . ?
C10 C9 1.441(6) . ?
C9 C8 1.443(6) . ?
C8 C7 1.388(7) . ?
C8 C12 1.510(7) . ?
C7 C6 1.401(8) . ?
C7 H7 1.088(12) . ?
C6 C5 1.380(8) . ?
C6 H6 1.091(13) . ?
C5 H5 1.086(12) . ?
C11 H111 1.091(13) . ?
C11 H112 1.068(14) . ?
C11 H113 1.096(15) . ?
C12 H121 1.096(16) . ?
C12 H122 1.087(12) . ?
C12 H123 1.076(14) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10813
