Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study
Elizabeth A.Zhurova; Vladimir G. Tsirelson; Vladimir V. Zhurov; Adam I. Stash; A. Alan Pinkerton; Acta Crystallographica Section B 62 (2006) 513–520; doi:10.1107/S0108768106008329

data_2100483
_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/[s^2^(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>4\s
_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