μ-Methylene-bis[dibromido(diethyl ether-κ<i>O</i>)aluminium(III)]: crystal structure and chemical exchange in solution
Butcher, Ray J.; Purdy, Andrew P.; Acta Crystallographica Section E 77 (2021) 647–652; doi:10.1107/S2056989021005302

data_2243837
_publ_section_title
;
 \m-Methylene-bis[dibromido(diethyl ether-\k<i>O</i>)aluminium(III)]:
 crystal structure and chemical exchange in solution
;
_journal_coeditor_code           JQ2003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              647
_journal_page_last               652
_journal_paper_doi               10.1107/S2056989021005302
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Al2 Br4 (C H2) (C4 H10 O)2]'
_chemical_formula_moiety         'C9 H22 Al2 Br4 O2'
_chemical_formula_sum            'C9 H22 Al2 Br4 O2'
_chemical_formula_weight         535.86
_chemical_name_systematic
;
\m-Methylene-bis[dibromido(diethyl ether-\k<i>O</i>)aluminium(III)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.646(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3872(6)
_cell_length_b                   12.1039(6)
_cell_length_c                   18.1504(12)
_cell_measurement_reflns_used    4301
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.46
_cell_measurement_theta_min      3.09
_cell_volume                     1833.7(2)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10600
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.965
_exptl_absorpt_coefficient_mu    8.865
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.2905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.726
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0337P)^2^+0.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1736
_reflns_number_total             2027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2243837
_shelx_hkl_checksum              67454
_shelx_res_checksum              63807
_cod_database_fobs_code 2243837