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_2022012
_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         'C41 H76 N2 O15, 0.88(H2 O)'
_chemical_formula_sum            'C41 H77.768 N2 O15.884'
_chemical_formula_weight         852.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_audit_creation_date             2019-08-28
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.624(2)
_cell_length_b                   16.748(3)
_cell_length_c                   24.018(5)
_cell_measurement_temperature    100
_cell_volume                     4675.8(15)
_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 0.9429
_diffrn_measured_fraction_theta_max 0.9429
_diffrn_measurement_device_type
'Huber Kappa diffractometer with marCCD 165 detector'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5600
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0066
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28457
_diffrn_reflns_theta_full        52.1568
_diffrn_reflns_theta_max         52.16
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_density_diffrn    1.2116
_exptl_crystal_F_000             4675.8(15)
_refine_diff_density_max         0.2880
_refine_diff_density_min         -0.3709
_refine_diff_density_rms         0.0320
_refine_ls_d_res_high            0.4500
_refine_ls_d_res_low             12.0090
_refine_ls_goodness_of_fit_ref   1.0854
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     844
_refine_ls_number_reflns         26892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0854
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0592
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              37
_reflns_limit_k_min              0
_reflns_limit_l_max              53
_reflns_limit_l_min              0
_reflns_number_gt                26892
_reflns_number_total             26892
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            75_TAAM_iso_max.cif
_cod_data_source_block           75_TAAM_iso_max
_cod_original_cell_volume        4675.79(4)
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               2022012
_olex2_refinement_description
;
1. Others
 Fixed Sof: O(80(0.884) H(8a(0.884) H(8b(0.884)
;
_olex2_submission_special_instructions 'No special instructions were received'