Bis(dimethoxyethane-1κ2 O,O′)pentakis(1,1,1,3,3,3-hexafluoropropan-2-olato)-2κ3 O,3κ2 O-μ-hydroxido-1:3κ2 O-μ3-oxido-1:2:3κ3 O-magnesiumdialuminium
Lozinšek, Matic; Pavčnik, Tjaša; Bitenc, Jan; IUCrData 8 (2023) x230716–; doi:10.1107/S2414314623007162

data_1569854
_publ_section_title
;
 Bis(dimethoxyethane-1\k2
 O,O&#x2032;)pentakis(1,1,1,3,3,3-hexafluoropropan-2-olato)-2\k3 O,3\k2
 O-\m-hydroxido-1:3\k2 O-\m3-oxido-1:2:3\k3 O-magnesiumdialuminium
;
_journal_coeditor_code           HB4443
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x230716
_journal_paper_doi               10.1107/S2414314623007162
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
'[Al2 Mg1 (C3 H1 F6 O1)5 O (O H) (C4 H10 O2)2]'
_chemical_formula_moiety         'C23 H26 Al2 F30 Mg O11'
_chemical_formula_sum            'C23 H26 Al2 F30 Mg O11'
_chemical_formula_weight         1126.71
_chemical_name_common
'Bis(dimethoxyethane)magnesium pentakis(1,1,1,3,3,3-hexafluoropropan-2-olato)hydroxidooxidodialuminate'
_chemical_name_systematic
Bis(dimethoxyethane-1\k^2^<i>O</i>,<i>O</i>')pentakis(1,1,1,3,3,3-hexafluoropropan-2-olato)-2\k^3^<i>O</i>,3\k^2^<i>O</i>-\m-hydroxido-1:3\k^2^<i>O</i>-\m~3~-oxido-1:2:3\k^3^<i>O</i>-magnesiumdialuminium
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.7888(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.68706(9)
_cell_length_b                   19.53919(16)
_cell_length_c                   19.31983(17)
_cell_measurement_reflns_used    111325
_cell_measurement_temperature    100.01(12)
_cell_measurement_theta_max      29.3300
_cell_measurement_theta_min      1.8560
_cell_volume                     4032.33(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2005)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      100.01(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ag K\a'
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            271135
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         29.221
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.576
_exptl_crystal_size_min          0.362
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         20244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0393P)^2^+1.1133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                16165
_reflns_number_total             20244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4443.cif
_cod_data_source_block           I
_cod_database_code               1569854
_shelx_estimated_absorpt_t_min   0.896
_shelx_estimated_absorpt_t_max   0.947
_shelx_hkl_checksum              79583
_shelx_res_checksum              40926