Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the Pentaerythritol Tetranitrate Crystal
Elizabeth A. Zhurova; Adam I. Stash; Vladimir G. Tsirelson; Vladimir V. Zhurov; Ekaterina V. Bartashevich; Vladimir A. Potemkin; A. Alan Pinkerton; Journal of the American Chemical Society 128 (2006) 14728–14734; doi:10.1021/ja0658620

data_4111071
_publ_contact_author
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A. Alan Pinkerton
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_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
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 Atoms-in-Molecules Study of Intra- and Intermolecular Bonding in the
 Pentaerythritol Tetranitrate Crystal
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14728
_journal_page_last               14734
_journal_paper_doi               10.1021/ja0658620
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C5 H8 N4 O12'
_chemical_formula_weight         316.15
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_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                   9.2759(8)
_cell_length_b                   9.2759(8)
_cell_length_c                   6.6127(4)
_cell_measurement_reflns_used    99038
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      51.3
_cell_measurement_theta_min      0
_cell_volume                     568.97(8)
_computing_cell_refinement       'Siemens (1996b)'
_computing_data_collection       'Siemens (1996a)'
_computing_data_reduction        'Siemens (1996b)'
_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       'Smart CCD6000'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            103588
_diffrn_reflns_theta_max         51.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       'prism '
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.049
_refine_diff_density_min         -0.093
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.17
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3226
_refine_ls_R_factor_gt           0.0104
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[s^2^(Fsqd)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0125
_reflns_number_gt                99038
_reflns_number_total             103588
_reflns_threshold_expression     I>3\s
_cod_data_source_file            ja0658620si20060912_082340.cif
_cod_data_source_block           PETN
_cod_depositor_comments
;
 Marking atoms 'DUM0', 'DUM1', 'DUM2', 'DUM3', 'DUM4' and 'DUM5' as dummy atoms.

 Antanas Vaitkus,
 2017-02-20
;
_cod_original_cell_volume        568.97
_cod_original_formula_sum        'C5 H8 N4 O12 '
_cod_database_code               4111071