Tetrakis(1,6-hexanediammonium) tetrakis(hydrogenarsenate) heptahydrate
Todd, Malcolm J.; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) m1891–m1891; doi:10.1107/S1600536807023719

data_2214293
_publ_section_title
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 Tetrakis(1,6-hexanediammonium) tetrakis(hydrogenarsenate) heptahydrate
;
_journal_coeditor_code           LH2394
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1891
_journal_page_last               m1891
_journal_paper_doi               10.1107/S1600536807023719
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '4C6 H18 N2 2+ , 4H As O4 2- , 7H2 O'
_chemical_formula_moiety         '4C6 H18 N2 2+ , 4H As O4 2- , 7H2 O'
_chemical_formula_sum            'C24 H90 As4 N8 O23'
_chemical_formula_weight         1158.72
_chemical_name_systematic
;
tetra(1,6-hexanediammonium) tetra(hydrogenarsenate) heptahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.6648(12)
_cell_angle_beta                 108.0176(18)
_cell_angle_gamma                97.7941(18)
_cell_formula_units_Z            1
_cell_length_a                   10.2206(2)
_cell_length_b                   11.2773(4)
_cell_length_c                   12.7211(4)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1265.11(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL DENZO and SCALEPACK (Otwinowski & Minor, 1997) and SORTAV
(Blessing, 1995)
;
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25594
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.794
_refine_diff_density_min         -1.870
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+3.4341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                4788
_reflns_number_total             5804
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2394.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1265.11(6)
_cod_database_code               2214293
_cod_database_fobs_code          2214293