Boroarsenates: A Framework Motif and Family Templated on Cations and Anions
Seth B. Wiggin; Mark T. Weller; Journal of the American Chemical Society 127 (2005) 17172–17173; doi:10.1021/ja055262l

data_4112087
_publ_contact_author_address
;
School of Chemistry
University of Southampton
Southampton SO17 1BJ
UK
;
_publ_contact_author_email       M.T.Weller@soton.ac.uk
_publ_contact_author_fax         44(23)80596805
_publ_contact_author_name        'Weller Mark T.'
_publ_contact_author_phone       44(23)80593592
_publ_section_title
;
 Boroarsenates: A Framework Motif and Family Templated on Cations and
 Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17172
_journal_page_last               17173
_journal_paper_doi               10.1021/ja055262l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         '2(As10 B8 H8 O40), 2(Cs Cl4), 4(Cs), 2(Cl)'
_chemical_formula_sum            'As20 B16 Cl10 Cs6 H16 O80'
_chemical_formula_weight         4119.45
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-07-08T15:28:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.9660(13)
_cell_length_b                   8.9660(13)
_cell_length_c                   25.244(5)
_cell_measurement_reflns_used    7714
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2029.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f & \w scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7635
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    11.224
_exptl_absorpt_correction_T_max  0.6358
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.293
_refine_diff_density_min         -3.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1203
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+97.8777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1208
_reflns_number_gt                1059
_reflns_number_total             1203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055262lsi20050822_122755.cif
_cod_data_source_block           05sbw035
_cod_original_cell_volume        2029.4(6)
_cod_database_code               4112087