New refinement strategies for a pseudoatom databank – toward rapid electrostatic interaction energy estimations
Bojarowski, Sławomir Antonii; Gruza, Barbara; Trzybiński, Damian; Kamiński, Radosław; Hoser, Anna Agnieszka; Kumar, Prashant; Woźniak, Krzysztof; Dominiak, Paulina Maria; Acta Crystallographica Section B 78 (2022) –; doi:10.1107/S2052520622008800

data_2109075
_publ_section_title
;
 New refinement strategies for a pseudoatom databank -- toward rapid
 electrostatic interaction energy estimations
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520622008800
_journal_volume                  78
_journal_year                    2022
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_space_group_name_H-M_alt        'P 21 21 21'
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_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_cell_angle_gamma                90
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_cell_length_b                   8.1922(13)
_cell_length_c                   20.442(3)
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_cell_measurement_temperature    100
_cell_measurement_theta_max      78.11
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_cell_volume                     1356.8(4)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.31
_diffrn_measurement_device_type  SXD
_diffrn_measurement_method       'time-of-flight LAUE'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ISIS spallation source'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.69 - 6.94'
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0451
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_refine_ls_abs_structure_details
'  4176 of Friedel pairs used in the refinement'
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_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_max          0.0076
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                21749
_reflns_number_total             21802
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            px5048sup1.cif
_cod_data_source_block           triptyceneNeutr
_cod_depositor_comments
;

2023-01-25
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H56'
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_cod_original_formula_units_Z            1
_cod_original_sg_symbol_Hall     'P 2xab;2ybc;2zac'
_cod_database_code               2109075
_cod_database_fobs_code 2109075