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_2022069
_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         'C10 H10 N4 O2'
_chemical_formula_sum            'C10 H10 N4 O2'
_chemical_formula_weight         218.21
_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
_cell_angle_beta                 97.223(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9780(10)
_cell_length_b                   10.0060(10)
_cell_length_c                   18.488(2)
_cell_measurement_temperature    35
_cell_volume                     2014.7(3)
_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      35
_diffrn_measured_fraction_theta_full 0.8712
_diffrn_measured_fraction_theta_max 0.8712
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9475
_diffrn_reflns_theta_full        26.4866
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         4.15
_exptl_absorpt_coefficient_mu    0.105
_exptl_crystal_density_diffrn    1.4387
_exptl_crystal_F_000             912.4216
_refine_diff_density_max         0.1455
_refine_diff_density_min         -0.1577
_refine_diff_density_rms         0.0436
_refine_ls_d_res_high            0.7968
_refine_ls_d_res_low             4.9150
_refine_ls_goodness_of_fit_ref   0.9416
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     369
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9416
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0195
_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          0.0443
_refine_ls_wR_factor_ref         0.0455
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                3453
_reflns_number_total             3645
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            69_TAAM_iso_0.8.cif
_cod_data_source_block           69_TAAM_iso_0.8
_cod_depositor_comments
;

2022-12-20
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2014.7(4)
_cod_original_formula_moiety     '2(C10 H10 N4 O2)'
_cod_original_formula_sum        'C20 H20 N8 O4'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     436.43
_cod_database_code               2022069
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'