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_2109074
_publ_section_title
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 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
_chemical_formula_moiety         'C20 H14'
_chemical_formula_sum            'C20 H14'
_chemical_formula_weight         254.31
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0808(3)
_cell_length_b                   8.1662(3)
_cell_length_c                   20.3821(8)
_cell_measurement_reflns_used    110051
_cell_measurement_temperature    100
_cell_measurement_theta_max      2.69
_cell_measurement_theta_min      60.68
_cell_volume                     1345.00(9)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'Bruker AXS APEXII'
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            110051
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        60.68
_diffrn_reflns_theta_max         60.68
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     263
_refine_ls_number_reflns         20485
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0462
_reflns_number_gt                16182
_reflns_number_total             20485
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            px5048sup1.cif
_cod_data_source_block           triptyceneXrayMMR
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
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_cod_database_code               2109074
_cod_database_fobs_code 2109074