Dimethylmagnesium revisited
Stuhl, Christoph; Anwander, Reiner; Dalton Transactions  (2018) –; doi:10.1039/C8DT01542B

data_7046373
_publ_section_title
;
 Dimethylmagnesium revisited
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT01542B
_journal_year                    2018
_chemical_formula_sum            'C20 H60 Ga4 Mg4 O4'
_chemical_formula_weight         740.80
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Pyrophoric
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-15 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.887(16)
_cell_length_b                   17.887
_cell_length_c                   10.612(10)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.645
_cell_measurement_theta_min      3.214
_cell_volume                     3395(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Smart Apex III Duo'
_diffrn_measurement_method       omega/phi-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20771
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.125
_diffrn_reflns_theta_min         2.231
_diffrn_source                   Imus-tube
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5417
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.454
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.163
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^+2.1123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0466
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2054
_reflns_number_total             2287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01542b2.cif
_cod_data_source_block           mo_CS118_0m_3
_cod_original_cell_volume        3396(7)
_cod_database_code               7046373
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.321
_shelx_estimated_absorpt_t_max   0.621
_shelx_res_checksum              85637