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_2022079
_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         'C2 H4 N4 O4'
_chemical_formula_sum            'C2 H4 N4 O4'
_chemical_formula_weight         148.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_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                90
_cell_angle_beta                 90.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9220(10)
_cell_length_b                   6.5010(10)
_cell_length_c                   11.2620(10)
_cell_measurement_temperature    100
_cell_volume                     506.77(12)
_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 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_measurement_device_type  'Beamline E2; HASYLAB DESY'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.503
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        52.1593
_diffrn_reflns_theta_max         52.16
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    0.185
_exptl_crystal_density_diffrn    1.9407
_exptl_crystal_F_000             304.2144
_refine_diff_density_max         0.5156
_refine_diff_density_min         -1.0451
_refine_diff_density_rms         0.1927
_refine_ls_d_res_high            0.4500
_refine_ls_d_res_low             5.9193
_refine_ls_goodness_of_fit_ref   1.1205
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     127
_refine_ls_number_reflns         5784
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1205
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1106
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -15
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -12
_reflns_number_gt                5421
_reflns_number_total             5784
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            21_TAAM_ANIS_max.cif
_cod_data_source_block           21_TAAM_ANIS_max
_cod_original_cell_volume        506.771(10)
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               2022079
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'