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#$Date: 2017-02-19 23:10:51 +0200 (Sun, 19 Feb 2017) $
#$Revision: 192320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/04/2100483.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_2100483
loop_
_publ_author_name
'Elizabeth A.Zhurova'
'Vladimir G. Tsirelson'
'Vladimir V. Zhurov'
'Adam I. Stash'
'A. Alan Pinkerton'
_publ_contact_author
;
A. Alan Pinkerton
;
_publ_contact_author_email       apinker@uoft02.utoledo.edu
_publ_contact_author_fax         1-419-530-4033
_publ_contact_author_phone       1-419-530-4580
_publ_section_title
;
 Chemical bonding in pentaerythritol at very low temperature or at high
 pressure: an experimental and theoretical study
;
_journal_coeditor_code           LB5001
_journal_date_accepted           2006-03-06
_journal_date_recd_electronic    2005-11-01
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              513
_journal_page_last               520
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768106008329
_journal_volume                  62
_journal_year                    2006
_chemical_formula_sum            'C5 H12 O4'
_chemical_formula_weight         135.15
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_type_scat_source           'Koritsanszky et al, (2003)'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   6.08670(10)
_cell_length_b                   6.08670(10)
_cell_length_c                   8.4958(4)
_cell_measurement_reflns_used    29440
_cell_measurement_temperature    15.0(10)
_cell_measurement_theta_max      70
_cell_measurement_theta_min      0
_cell_volume                     314.752(17)
_computing_cell_refinement       'Otwinowski & Minor (1997)'
_computing_data_collection       CrystalClear,(2005)
_computing_data_reduction        'Zhurov et al,(2005)'
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_computing_structure_solution    'Sheldrick (1997)'
_diffrn_measurement_device       'Rigaku R-axis Rapid diffractometer'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29440
_diffrn_reflns_theta_max         70.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       'tetragonal bipyramid '
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.057
_refine_diff_density_min         -0.058
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.508
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2378
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[s²(Fsqd)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0116
_reflns_number_gt                27057
_reflns_number_total             29440
_reflns_threshold_expression     I>4σ
_cod_data_source_file            lb5001.cif
_cod_data_source_block           PE
_cod_depositor_comments
;
 Marking atoms 'DUM0', 'DUM1', 'DUM2' and 'DUM3' as dummy atoms.

 Antanas Vaitkus,
 2017-02-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-02-19
;
_cod_original_cell_volume        314.752
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               2100483
_cod_database_fobs_code          2100483
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,+Z
3 +Y,-X,-Z
4 -Y,+X,-Z
5 1/2+X,1/2+Y,1/2+Z
6 1/2-X,1/2-Y,1/2+Z
7 1/2+Y,1/2-X,1/2-Z
8 1/2-Y,1/2+X,1/2-Z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.00565(3) 0.00622(3) 0.01263(4) -0.00103(2) -0.00037(3) -0.00075(3)
C(1) 0.00455(3) 0.00455(3) 0.00549(6) 0.00000 0.00000 0.00000
C(2) 0.00639(3) 0.00626(3) 0.00688(3) -0.00093(2) 0.00079(3) 0.00032(3)
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_occupancy
_atom_site_calc_flag
O(1) O -0.31978(2) -0.24540(2) 0.01876(2) 0.008 1.0000 ?
C(1) C 0.00000 0.00000 0.00000 0.005 1.0000 ?
C(2) C -0.16021(2) -0.12529(2) 0.106800(10) 0.007 1.0000 ?
H(1) H -0.06946 -0.23630 0.18188 0.024(2) 1.0000 ?
H(2) H -0.24692 -0.01404 0.18196 0.025(2) 1.0000 ?
H(3) H -0.26608 -0.38641 -0.00055 0.021(2) 1.0000 ?
DUM0 . 1.00000 0.00000 0.00000 . . dum
DUM1 . 0.00000 1.00000 0.00000 . . dum
DUM2 . 0.14270 0.01660 -0.10640 . . dum
DUM3 . -0.01800 0.14110 -0.10740 . . dum
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(2) O(1) H(3) 1_555 1_555 1_555 108.960(13) yes
C(2) C(1) C(2) 1_555 1_555 2_555 107.522(9) yes
C(2) C(1) C(2) 1_555 1_555 3_555 110.454(5) yes
C(2) C(1) C(2) 1_555 1_555 4_555 110.454(5) yes
C(2) C(1) C(2) 2_555 1_555 3_555 110.454(5) yes
C(2) C(1) C(2) 2_555 1_555 4_555 110.454(5) yes
C(2) C(1) C(2) 3_555 1_555 4_555 107.522(9) yes
O(1) C(2) C(1) 1_555 1_555 1_555 112.152(10) yes
O(1) C(2) C(1) 1_555 1_555 2_555 112.152(10) yes
O(1) C(2) C(1) 1_555 1_555 3_555 112.152(10) yes
O(1) C(2) C(1) 1_555 1_555 4_555 112.152(10) yes
O(1) C(2) H(1) 1_555 1_555 1_555 109.681(11) yes
O(1) C(2) H(2) 1_555 1_555 1_555 107.530(10) yes
C(1) C(2) H(1) 1_555 1_555 1_555 109.560(8) yes
C(1) C(2) H(2) 1_555 1_555 1_555 110.596(8) yes
C(1) C(2) H(1) 2_555 1_555 1_555 109.560(8) yes
C(1) C(2) H(2) 2_555 1_555 1_555 110.596(8) yes
C(1) C(2) H(1) 3_555 1_555 1_555 109.560(8) yes
C(1) C(2) H(2) 3_555 1_555 1_555 110.596(8) yes
C(1) C(2) H(1) 4_555 1_555 1_555 109.560(8) yes
C(1) C(2) H(2) 4_555 1_555 1_555 110.596(8) yes
H(1) C(2) H(2) 1_555 1_555 1_555 107.180(11) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1_555 1_555 1.42731(18) yes
O(1) H(3) 1_555 1_555 0.93300(13) yes
C(1) C(2) 1_555 1_555 1.53481(11) yes
C(1) C(2) 1_555 2_555 1.53481(11) yes
C(1) C(2) 1_555 3_555 1.53481(11) yes
C(1) C(2) 1_555 4_555 1.53481(11) yes
C(2) H(1) 1_555 1_555 1.08100(12) yes
C(2) H(2) 1_555 1_555 1.07000(12) yes
