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_2109073
_publ_section_title
;
 New refinement strategies for a pseudoatom databank -- toward rapid
 electrostatic interaction energy estimations
;
_journal_coeditor_code           PX5048
_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         'C3 H3 N3 O3, 2(H2 O)'
_chemical_formula_sum            'C3 H7 N3 O5'
_chemical_formula_weight         165.12
_chemical_name_common            'cyanuric acid dihydrate'
_chemical_name_systematic        1,3,5-triazine-2,4,6-triol
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '15-Mar-18 T17:17:56-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 107.4660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.63850(10)
_cell_length_b                   6.6817
_cell_length_c                   11.60690(10)
_cell_measurement_reflns_used    61980
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      71.0950
_cell_measurement_theta_min      3.5050
_cell_volume                     639.061(10)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6322
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         71.288
_diffrn_reflns_theta_min         3.561
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.383
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43d (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
   a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_description       'block, monocrystal'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         6322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.017
_refine_ls_R_factor_gt           0.017
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5563
_reflns_number_total             6322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            px5048sup1.cif
_cod_data_source_block           cyanuricXrayMMR
_cod_database_code               2109073
_chemical_oxdiff_formula         C3N3O5H7
_chemical_oxdiff_usercomment     '100 K'
_cod_database_fobs_code 2109073