Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization.
Dembowski, Mateusz; Prange, Micah P.; Pouvreau, Maxime; Graham, Trent R.; Bowden, Mark E.; N'Diaye, Alpha; Schenter, Gregory K.; Clark, Sue B.; Clark, Aurora E.; Rosso, Kevin M.; Pearce, Carolyn I.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5869–5880; doi:10.1039/d0dt00229a

data_7704133
_publ_section_title
;
 Inference of principal species in caustic aluminate solutions through
 solid-state spectroscopic characterization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5869
_journal_page_last               5880
_journal_paper_doi               10.1039/d0dt00229a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         CsAlO6H8
_chemical_formula_sum            'Al Cs H8 O6'
_chemical_formula_weight         245.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-01-20 deposited with the CCDC.	2020-04-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.129(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4124(15)
_cell_length_b                   6.6986(10)
_cell_length_c                   6.2156(10)
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      3.07
_cell_volume                     350.16(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            527
_diffrn_reflns_point_group_measured_fraction_full 0.540
_diffrn_reflns_point_group_measured_fraction_max 0.540
_diffrn_reflns_theta_full        21.702
_diffrn_reflns_theta_max         21.702
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    2.833
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause 2015)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_description       Acicular
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.243
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         527
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0539P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                527
_reflns_number_total             527
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00229a2.cif
_cod_data_source_block           CsAlOH4
_cod_depositor_comments
'Adding full bibliography for 7704131--7704133.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7704133
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              50594