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_2022027
_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         '2(Cl), C6 H16 N2 O3, H2 O'
_chemical_formula_sum            'C6 H18 Cl2 N2 O4'
_chemical_formula_weight         253.13
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_Int_Tables_number      1
_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                79.382(4)
_cell_angle_beta                 73.191(5)
_cell_angle_gamma                69.544(5)
_cell_formula_units_Z            1
_cell_length_a                   5.4491(3)
_cell_length_b                   7.3962(4)
_cell_length_c                   8.1337(4)
_cell_measurement_temperature    100
_cell_volume                     292.75(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      100
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12708
_diffrn_reflns_theta_full        26.4976
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.549
_exptl_crystal_density_diffrn    1.4357
_exptl_crystal_F_000             134.3603
_refine_diff_density_max         0.3038
_refine_diff_density_min         -0.0985
_refine_diff_density_rms         0.0413
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_d_res_high            0.7965
_refine_ls_d_res_low             5.4094
_refine_ls_goodness_of_fit_ref   1.0353
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0353
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0172
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0335P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0408
_reflns_Friedel_coverage         0.994
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              9
_reflns_limit_k_min              -9
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                2401
_reflns_number_total             2436
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            41_TAAM_iso_0.8.cif
_cod_data_source_block           41_TAAM_iso_0.8
_cod_original_sg_symbol_Hall     ' P 1'
_cod_database_code               2022027
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'