Crystal structure of [<i>t</i>BuMgCl]<sub>2</sub>[MgCl<sub>2</sub>(Et<sub>2</sub>O)<sub>2</sub>]<sub>2</sub>.
Metzler, Maurice; Bolte, Michael; Wagner, Matthias; Lerner, Hans-Wolfram; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 341–344; doi:10.1107/S2056989023002190

data_2312106
_publ_section_title
;
 Crystal structure of
 [<i>t</i>BuMgCl]<sub>2</sub>[MgCl<sub>2</sub>(Et<sub>2</sub>O)<sub>2</sub>]<sub>2</sub>.
;
_journal_coeditor_code           WM5675
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              341
_journal_page_last               344
_journal_paper_doi               10.1107/S2056989023002190
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Mg4 (C4 H9)2 Cl6 (C4 H10 O)4]'
_chemical_formula_moiety         'C24 H58 Cl6 Mg4 O4'
_chemical_formula_sum            'C24 H58 Cl6 Mg4 O4'
_chemical_formula_weight         720.64
_chemical_name_systematic
;
Di-\m~3~-chlorido-tetra-\m~2~-chlorido-tetrakis(diethyl
ether-\k<i>O</i>)bis(1,1-dimethylethyl)tetramagnesium
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 99.209(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5663(5)
_cell_length_b                   15.4045(8)
_cell_length_c                   22.8256(11)
_cell_measurement_reflns_used    19794
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.2
_cell_volume                     4014.5(3)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20835
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.609
_diffrn_reflns_theta_min         3.204
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0302
_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^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                5674
_reflns_number_total             7482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5675sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2312106
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_checksum              33195
_shelx_res_checksum              38492
_cod_database_fobs_code 2312106