Chiral edge-shared octahedral chains in liskeardite, [(Al,Fe)~32~(AsO~4~)~18~(OH)~42~(H~2~O)~22~]·52H~2~O, an open framework mineral with a pharmacoalumite-related structure
Grey, I. E.; Mumme, W. G.; Macrae, C. M.; Caradoc-Davies, T.; Price, J. R.; Rumsey, M. S.; Mills, S. J.; Mineralogical Magazine 77 (2013) 3125–3135; doi:10.1180/minmag.2013.077.8.07

data_1519942
_publ_section_title
;
 Chiral edge-shared octahedral chains in liskeardite,
 [(Al,Fe)~32~(AsO~4~)~18~(OH)~42~(H~2~O)~22~]&#x00B7;52H~2~O, an open
 framework mineral with a pharmacoalumite-related structure
;
_journal_issue                   8
_journal_name_full               'Mineralogical Magazine'
_journal_page_first              3125
_journal_page_last               3135
_journal_paper_doi               10.1180/minmag.2013.077.8.07
_journal_volume                  77
_journal_year                    2013
_chemical_formula_sum            'Al29.2 As18 Fe2.8 H190 O188'
_chemical_formula_weight         5492.2
_chemical_name_mineral           liskeardite
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   24.576(5)
_cell_length_b                   7.754(5)
_cell_length_c                   24.641(5)
_cell_volume                     4696(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.86
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26950
_diffrn_reflns_theta_full        18.63
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    3.634
_exptl_crystal_density_diffrn    1.9416
_exptl_crystal_density_meas      1.98
_exptl_crystal_F_000             2555
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.71
_refine_ls_abs_structure_details
;
4792 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.490(11)
_refine_ls_extinction_coef       -16700(1200)
_refine_ls_extinction_method
;
B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_gt    1.08
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    19
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.0929
_refine_ls_shift/su_mean         0.0052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0025000002F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                9769
_reflns_number_total             12955
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            liskeardite.cif
_cod_data_source_block           liskeardite
_cod_database_code               1519942
_cod_database_fobs_code 1519942