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_2022077
_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         'C H O2, H2 O'
_chemical_formula_sum            'C H3 O3'
_chemical_formula_weight         63.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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                90.00
_cell_angle_beta                 103.883(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0893(2)
_cell_length_b                   3.4965(1)
_cell_length_c                   11.8311(4)
_cell_measurement_temperature    100(1)
_cell_volume                     244.540(14)
_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(1)
_diffrn_measured_fraction_theta_full 0.6170
_diffrn_measured_fraction_theta_max 0.6170
_diffrn_measurement_device_type  'APEX II 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     0.0323
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1998
_diffrn_reflns_theta_full        55.8335
_diffrn_reflns_theta_max         55.83
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    0.181
_exptl_crystal_density_diffrn    1.7119
_exptl_crystal_F_000             132.1419
_refine_diff_density_max         0.2689
_refine_diff_density_min         -0.2887
_refine_diff_density_rms         0.0474
_refine_ls_d_res_high            0.4295
_refine_ls_d_res_low             5.9114
_refine_ls_goodness_of_fit_ref   1.0558
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0558
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0169P)^2^+0.0053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0545
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                1998
_reflns_number_total             1998
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            56_TAAM_iso_max.cif
_cod_data_source_block           56_TAAM_iso_max
_cod_original_cell_volume        244.54(1)
_cod_database_code               2022077
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2.a Free rotating group:
 O3(H3a)
;
_olex2_submission_special_instructions 'No special instructions were received'