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_2022045
_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_absolute_configuration unk
_chemical_formula_moiety         'C13 H17 N O4, H2 O'
_chemical_formula_sum            'C13 H19 N O5'
_chemical_formula_weight         269.30
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.235(2)
_cell_length_b                   13.056(4)
_cell_length_c                   14.415(4)
_cell_measurement_temperature    110(2)
_cell_volume                     1361.6(7)
_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(2)
_diffrn_measured_fraction_theta_full 0.6807
_diffrn_measured_fraction_theta_max 0.6807
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10189
_diffrn_reflns_theta_full        51.0602
_diffrn_reflns_theta_max         51.06
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.3135
_exptl_crystal_F_000             576.3593
_refine_diff_density_max         0.1893
_refine_diff_density_min         -0.2154
_refine_diff_density_rms         0.0376
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   1.2(3)
_refine_ls_d_res_high            0.4569
_refine_ls_d_res_low             9.6769
_refine_ls_goodness_of_fit_ref   0.6573
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     248
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.6573
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0272
_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^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0416
_refine_ls_wR_factor_ref         0.0420
_reflns_Friedel_coverage         0.638
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              28
_reflns_limit_k_min              -28
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                10048
_reflns_number_total             10189
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            54_TAAM_iso_max.cif
_cod_data_source_block           54_TAAM_iso_max
_cod_original_cell_volume        1361.6(12)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2022045
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'