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_2022062
_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         'C15 H21 N3 O5, 2.63(H2 O)'
_chemical_formula_sum            'C15 H26.269 N3 O7.634'
_chemical_formula_weight         370.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_audit_creation_date             2019-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.121(4)
_cell_length_b                   9.299(6)
_cell_length_c                   12.532(5)
_cell_measurement_temperature    9(2)
_cell_volume                     946.2(9)
_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      9(2)
_diffrn_measured_fraction_theta_full 0.9861
_diffrn_measured_fraction_theta_max 0.9861
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.50
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14111
_diffrn_reflns_theta_full        26.4950
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.105
_exptl_crystal_density_diffrn    1.3015
_exptl_crystal_F_000             396.9402
_refine_diff_density_max         0.0748
_refine_diff_density_min         -0.1290
_refine_diff_density_rms         0.0250
_refine_ls_d_res_high            0.7966
_refine_ls_d_res_low             12.5292
_refine_ls_goodness_of_fit_ref   1.2979
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     478
_refine_ls_number_reflns         2064
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.2979
_refine_ls_R_factor_all          0.0106
_refine_ls_R_factor_gt           0.0106
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0157P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0241
_refine_ls_wR_factor_ref         0.0241
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2064
_reflns_number_total             2064
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            36_TAAM_ANIS_0.8.cif
_cod_data_source_block           36_TAAM_ANIS_0.8
_cod_original_cell_volume        946.2(7)
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               2022062
_olex2_refinement_description
;
1. Others
 Fixed Sof: O(8)(0.63441) H(8d(0.63441) H(8e(0.63441)
;
_olex2_submission_special_instructions 'No special instructions were received'