TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data
Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76 (2020) –; doi:10.1107/S2052520620002917

data_2022072
_publ_section_title
;
 TAAM: a reliable and user friendly tool for hydrogen-atom location using
 routine X-ray diffraction data
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_paper_doi               10.1107/S2052520620002917
_journal_volume                  76
_journal_year                    2020
_chemical_formula_moiety         'C4 H4 N2 O S'
_chemical_formula_sum            'C4 H4 N2 O S'
_chemical_formula_weight         128.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2019-09-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                105.736(5)
_cell_angle_beta                 94.912(5)
_cell_angle_gamma                91.927(4)
_cell_formula_units_Z            2
_cell_length_a                   4.2427(4)
_cell_length_b                   5.9648(5)
_cell_length_c                   10.5801(10)
_cell_measurement_temperature    90.0(2)
_cell_volume                     256.32(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_measured_fraction_theta_full 0.8629
_diffrn_measured_fraction_theta_max 0.8629
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4983
_diffrn_reflns_theta_full        51.6335
_diffrn_reflns_theta_max         51.63
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.509
_exptl_crystal_density_diffrn    1.6604
_exptl_crystal_F_000             132.2958
_refine_diff_density_max         0.5190
_refine_diff_density_min         -0.2324
_refine_diff_density_rms         0.0524
_refine_ls_d_res_high            0.4532
_refine_ls_d_res_low             5.7312
_refine_ls_goodness_of_fit_ref   1.2467
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     109
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2467
_refine_ls_R_factor_all          0.0179
_refine_ls_R_factor_gt           0.0171
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^+0.0058P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0458
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -9
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                4762
_reflns_number_total             4983
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            46_TAAM_ANIS_max.cif
_cod_data_source_block           46_TAAM_ANIS_max
_cod_database_code               2022072
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'