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_2022016
_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         'C9 H14 N2 O2 S'
_chemical_formula_sum            'C9 H14 N2 O2 S'
_chemical_formula_weight         214.29
_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             2019-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                87.0550(10)
_cell_angle_beta                 70.5690(10)
_cell_angle_gamma                72.8980(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2934(2)
_cell_length_b                   7.8145(2)
_cell_length_c                   10.2181(3)
_cell_measurement_temperature    110.00(10)
_cell_volume                     524.22(3)
_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      110.00(10)
_diffrn_measured_fraction_theta_full 0.4132
_diffrn_measured_fraction_theta_max 0.4132
_diffrn_measurement_device_type
;
Bruker diffractometer with a SMART 6000 CCD detector
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.5649
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9412
_diffrn_reflns_theta_full        26.4961
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.286
_exptl_crystal_density_diffrn    1.3575
_exptl_crystal_F_000             228.3434
_refine_diff_density_max         0.1875
_refine_diff_density_min         -0.2596
_refine_diff_density_rms         0.0548
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             9.6233
_refine_ls_goodness_of_fit_ref   1.0767
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     183
_refine_ls_number_reflns         893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0767
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.1772
_refine_ls_shift/su_mean         0.0289
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0082P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0190
_refine_ls_wR_factor_ref         0.0190
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                893
_reflns_number_total             893
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            19_TAAM_iso_0.8.cif
_cod_data_source_block           19_TAAM_iso_0.8
_cod_database_code               2022016
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'