Tricaesium tetraselenidoarsenate(V) monohydrate
Tobias van Almsick; William S. Sheldrick; Acta Crystallographica Section E 61 (2005) i280–i281; doi:10.1107/S1600536805038055

data_2207687
_publ_section_title
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 Tricaesium tetraselenidoarsenate(V) monohydrate
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_journal_coeditor_code           WM6117
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i280
_journal_page_last               i281
_journal_paper_doi               10.1107/S1600536805038055
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs3 As Se4 , H2 O'
_chemical_formula_moiety         'As Se4 , H2 O , 3(Cs)'
_chemical_formula_structural     'Cs3 As Se4 , H2 O'
_chemical_formula_sum            'As Cs3 H2 O Se4'
_chemical_formula_weight         807.51
_chemical_name_systematic
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Tricaesium tetraselenidoarsenate(V) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.994(3)
_cell_length_b                   10.541(4)
_cell_length_c                   12.372(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      12.703
_cell_measurement_theta_min      5.507
_cell_volume                     1302.8(9)
_computing_cell_refinement       R3m/V
_computing_data_collection       'R3m/V (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1995)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2449
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0.05
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    21.995
_exptl_absorpt_correction_T_max  0.092
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.953
_refine_diff_density_min         -2.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0949P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.2014
_reflns_number_gt                1399
_reflns_number_total             2295
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207687
_cod_database_fobs_code          2207687
_cod_depositor_comments
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 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-21
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