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_2022063
_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         'C17 H18 F N3 O3, 6(H2 O)'
_chemical_formula_sum            'C17 H30 F N3 O9'
_chemical_formula_weight         439.44
_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                94.182(1)
_cell_angle_beta                 100.118(1)
_cell_angle_gamma                91.432(1)
_cell_formula_units_Z            2
_cell_length_a                   9.5070(1)
_cell_length_b                   9.9649(1)
_cell_length_c                   11.0233(1)
_cell_measurement_temperature    100
_cell_volume                     1024.568(18)
_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      100
_diffrn_measured_fraction_theta_full 0.9796
_diffrn_measured_fraction_theta_max 0.9786
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            26308
_diffrn_reflns_theta_full        55.6286
_diffrn_reflns_theta_max         55.63
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.120
_exptl_crystal_density_diffrn    1.4243
_exptl_crystal_F_000             468.3268
_refine_diff_density_max         0.4415
_refine_diff_density_min         -0.4742
_refine_diff_density_rms         0.0490
_refine_ls_d_res_high            0.4305
_refine_ls_d_res_low             10.8183
_refine_ls_goodness_of_fit_ref   1.5195
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     391
_refine_ls_number_reflns         26308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.5195
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              21
_reflns_limit_h_min              -22
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                22212
_reflns_number_total             26308
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            12_TAAM_iso_max.cif
_cod_data_source_block           12_TAAM_iso_max
_cod_original_cell_volume        1024.56(2)
_cod_database_code               2022063
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'