Tb(HSO4)(SO4) ‒ a green emitting hydrogensulfate sulfate with second harmonic generation response
Netzsch, Philip; Bariss, Harijs; Bayarjargal, Lkhamsuren; Höppe, Henning A.; Dalton Transactions  (2019) –; doi:10.1039/C9DT03436F

data_7701402
_publ_section_title
;
 Tb(HSO4)(SO4) -- a green emitting hydrogensulfate sulfate with second
 harmonic generation response
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03436F
_journal_year                    2019
_chemical_formula_sum            'H O8 S2 Tb'
_chemical_formula_weight         352.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-08-02 deposited with the CCDC.    2019-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.640(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6503(5)
_cell_length_b                   6.5941(5)
_cell_length_c                   6.8024(5)
_cell_measurement_reflns_used    7319
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      31.166
_cell_measurement_theta_min      3.095
_cell_volume                     288.62(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.166
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    12.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 multi-scan absorption correction using SADABS 
(G. M. Sheldrick, (1996). SADABS. Program for Empirical 
Absorption Correction. University of G\"ottingen, Germany.)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.051
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7462
_exptl_transmission_factor_min   0.6057
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.187
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.032(17)
_refine_ls_extinction_coef       0.0076(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0367
_reflns_Friedel_coverage         0.859
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1748
_reflns_number_total             1877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03436f2.cif
_cod_data_source_block           mo_BA7_0m
_cod_database_code               7701402
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48166