The isotypic hydrogen phosphate and arsenate dihydrates <i>M</i>~2~H<i>X</i>O~4~·2H~2~O (<i>M</i> = Rb, Cs; <i>X</i> = P, As)
Stöger, Berthold; Weil, Matthias; Acta Crystallographica Section C 70 (2014) 7–11; doi:10.1107/S205322961303338X

data_2019423
_publ_section_title
;
 The isotypic hydrogen phosphate and arsenate dihydrates
 <i>M</i>~2~H<i>X</i>O~4~&#x00B7;2H~2~O (<i>M</i> = Rb, Cs; <i>X</i> = P,
 As)
;
_journal_coeditor_code           FN3158
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              7
_journal_page_last               11
_journal_paper_doi               10.1107/S205322961303338X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Cs2 H P O4, 2H2 O'
_chemical_formula_sum            'Cs2 H5 O6 P'
_chemical_formula_weight         397.8
_chemical_name_systematic
;
Dicaesium monohydrogen phosphate(V) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     isomor
_cell_angle_alpha                90
_cell_angle_beta                 116.880(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4764(5)
_cell_length_b                   14.1898(10)
_cell_length_c                   7.9535(6)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      2.9
_cell_volume                     752.61(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2013)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'coordinates of Rb~2~HAsO~4~.2H~2~O'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            25736
_diffrn_reflns_theta_full        32.62
_diffrn_reflns_theta_max         32.62
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    9.869
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    3.5098
_exptl_crystal_description       plate
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       141E1(5)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.61
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    2
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.0296
_refine_ls_shift/su_mean         0.0035
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0323
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                2503
_reflns_number_total             2756
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fn3158sup1.cif
_cod_data_source_block           Cs2HPO4.2H2O
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Cs2 H5 O6 P1'
_cod_database_code               2019423