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_2022050
_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         'C8 H8 N2 O2'
_chemical_formula_sum            'C8 H8 N2 O2'
_chemical_formula_weight         164.16
_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             2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                116.823(8)
_cell_angle_beta                 104.589(9)
_cell_angle_gamma                91.602(5)
_cell_formula_units_Z            2
_cell_length_a                   5.7913(3)
_cell_length_b                   8.2458(6)
_cell_length_c                   8.9223(10)
_cell_measurement_temperature    90.00(10)
_cell_volume                     362.99(6)
_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      90.00(10)
_diffrn_measured_fraction_theta_full 0.6214
_diffrn_measured_fraction_theta_max 0.6214
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur System'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8768
_diffrn_reflns_theta_full        70.1931
_diffrn_reflns_theta_max         70.19
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.111
_exptl_crystal_density_diffrn    1.5019
_exptl_crystal_F_000             172.0904
_refine_diff_density_max         0.4856
_refine_diff_density_min         -0.3581
_refine_diff_density_rms         0.0460
_refine_ls_d_res_high            0.3777
_refine_ls_d_res_low             7.2590
_refine_ls_goodness_of_fit_ref   1.3413
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     141
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.3413
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0579
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              18
_reflns_limit_k_min              -21
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                7933
_reflns_number_total             8768
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            2_TAAM_iso_max.cif
_cod_data_source_block           2_TAAM_iso_max
_cod_original_cell_volume        362.990(50)
_cod_database_code               2022050
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'