Di-μ-bromido-bis[benzyl(diethyl ether)magnesium]
Nesbit, Mark A.; Gray, Danielle L.; Girolami, Gregory S.; Acta Crystallographica Section E 68 (2012) m942–; doi:10.1107/S1600536812025445

data_2235533
_publ_section_title
;
 Di-\m-bromido-bis[benzyl(diethyl ether)magnesium]
;
_journal_coeditor_code           KP2423
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m942
_journal_paper_doi               10.1107/S1600536812025445
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mg2 Br2 (C7 H7)2 (C4 H10 O)2]'
_chemical_formula_moiety         'C22 H34 Br2 Mg2 O2 '
_chemical_formula_sum            'C22 H34 Br2 Mg2 O2'
_chemical_formula_weight         538.93
_chemical_name_systematic
;
Di-\m-bromido-bis[benzyl(diethyl ether)magnesium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.370(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.0657(4)
_cell_length_b                   12.4288(6)
_cell_length_c                   13.1840(6)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.26
_cell_volume                     1313.50(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction
;
SAINT  and XPREP  (Bruker, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material  'XCIF  (Bruker, 2005)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Platform APEXII CCD'
_diffrn_measurement_method       'profile data from \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22801
_diffrn_reflns_theta_full        25.31
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.6346
_exptl_absorpt_correction_T_min  0.4402
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.226
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0305P)^2^+0.0177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                1808
_reflns_number_total             2396
_reflns_threshold_expression     'I>2\s(I) '
_cod_data_source_file            kp2423.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c  '
_cod_database_code               2235533
_cod_database_fobs_code          2235533