Di-μ-bromido-bis[(diethyl ether-κ<i>O</i>)(2,4,6-trimethylphenyl)magnesium]: the mesityl Grignard reagent
Seven, Ömer; Bolte, Michael; Lerner, Hans-Wolfram; Acta Crystallographica Section E 69 (2013) m424–; doi:10.1107/S1600536813017108

data_2238224
_publ_section_title
;
 Di-\m-bromido-bis[(diethyl
 ether-\k<i>O</i>)(2,4,6-trimethylphenyl)magnesium]: the mesityl Grignard
 reagent
;
_journal_coeditor_code           NG5334
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m424
_journal_paper_doi               10.1107/S1600536813017108
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Mg2 Br2 (C9 H11)2 (C4 H10 O)2]'
_chemical_formula_moiety         'C26 H42 Br2 Mg2 O2'
_chemical_formula_sum            'C26 H42 Br2 Mg2 O2'
_chemical_formula_weight         595.03
_chemical_name_systematic
;
Di-\m-bromido-bis[(diethyl ether-\k<i>O</i>)(2,4,6-trimethylphenyl)magnesium]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-201
_cell_angle_alpha                87.285(6)
_cell_angle_beta                 82.516(6)
_cell_angle_gamma                65.396(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8516(6)
_cell_length_b                   8.8285(6)
_cell_length_c                   12.1356(8)
_cell_measurement_reflns_used    29361
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      3.4
_cell_volume                     758.30(10)
_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)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18010
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.647
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(X-AREA; Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         4227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0555P)^2^+0.1885P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                3839
_reflns_number_total             4227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5334.cif
_cod_data_source_block           I
_cod_database_code               2238224
_cod_database_fobs_code          2238224
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              71391
_shelxl_version_number           .002012