RbFe(HAsO4)2 and TlFe(HAsO4)2, two new hydrogenarsenates adopting two closely related structure types
Schwendtner, Karolina; Kolitsch, Uwe; Acta Crystallographica Section E Crystallographic Communications 74 (2018) 766–; doi:10.1107/S2056989018006473

data_2021117
_publ_section_title
;
 RbFe(HAsO4)2 and TlFe(HAsO4)2, two new hydrogenarsenates adopting two
 closely related structure types
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              766
_journal_paper_doi               10.1107/S2056989018006473
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Tl Fe (H As O4)2'
_chemical_formula_moiety         'As2 Fe H2 O8 Tl'
_chemical_formula_sum            'As2 Fe H2 O8 Tl'
_chemical_formula_weight         540.08
_chemical_name_common            'thallium iron bis(hydrogen arsenate)'
_chemical_name_systematic        'Thallium iron bis[hydrogen arsenate(V)]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                64.89(3)
_cell_angle_beta                 70.51(3)
_cell_angle_gamma                69.94(3)
_cell_formula_units_Z            3
_cell_length_a                   7.346(2)
_cell_length_b                   9.148(2)
_cell_length_c                   9.662(2)
_cell_measurement_reflns_used    3867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.583
_cell_measurement_theta_min      2.530
_cell_volume                     538.6(3)
_computing_cell_refinement
;
HKL SCALEPACK (Otwinowski <i>et al.</i>,  2003)
;
_computing_data_collection
;
COLLECT (Nonius, 2003)
;
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski <i>et al.</i>,  2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
WINGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD single-crystal four-circle'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7723
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.583
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    33.582
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(HKL SCALEPACK; Otwinowski <i>et al.</i>,  2003)
;
_exptl_crystal_colour            'colourless with red inclusions'
_exptl_crystal_density_diffrn    4.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'short prismatic'
_exptl_crystal_F_000             717
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.960
_refine_diff_density_min         -1.130
_refine_ls_extinction_coef       0.0068(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2016 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3906
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+0.8062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                3391
_reflns_number_total             3906
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj2051sup1.cif
_cod_data_source_block           TlFeHAsO42
_cod_original_formula_sum        'As2 Fe H2  O8 Tl'
_cod_database_code               2021117
_shelx_estimated_absorpt_t_min   0.134
_shelx_estimated_absorpt_t_max   0.347
_shelx_hkl_checksum              72555
_shelx_res_checksum              77958
_cod_database_fobs_code 2021117