Potassium chloridotris(hypersiloxy)aluminate dimer
Purdy, Andrew P.; Butcher, Raymond J.; Acta Crystallographica Section E 75 (2019) 714–716; doi:10.1107/S2056989019005310

data_2242923
_publ_section_title
;
 Potassium chloridotris(hypersiloxy)aluminate dimer
;
_journal_coeditor_code           NK2251
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              714
_journal_page_last               716
_journal_paper_doi               10.1107/S2056989019005310
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Al2 K2 Cl2 (C19 H27 O1 Si4)6]'
_chemical_formula_moiety         'C54 H162 Al2 Cl2 K2 O6 Si24'
_chemical_formula_sum            'C54 H162 Al2 Cl2 K2 O6 Si24'
_chemical_formula_weight         1785.05
_chemical_name_common
;
Potassium chloridotris(hypersiloxy)aluminate dimer
;
_chemical_name_systematic
Di-\m~3~-chlorido-bis[\m~2~-tris(trimethylsilyl)silanolato]tetrakis[tris(trimethylsilyl)silanolato]dialuminiumdipotassium
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 109.413(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.8247(3)
_cell_length_b                   13.8850(2)
_cell_length_c                   22.2056(4)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.3230
_cell_measurement_theta_min      4.0100
_cell_volume                     5474.14(17)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25914
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         71.417
_diffrn_reflns_theta_min         3.761
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.157
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description
;
block
;
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         10450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+0.6240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                8699
_reflns_number_total             10450
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nk2251sup1.cif
_cod_data_source_block           I
_cod_database_code               2242923
_cod_database_fobs_code          2242923
_shelx_hkl_checksum              42580
_shelx_res_checksum              66658