Butylbis[μ-4-(2,4,6-trimethylphenylamino)pent-3-en-2-onato][4-(2,4,6-trimethylphenylamino)pent-3-en-2-onato]dimagnesium
Boeré, René T.; Gietz, Twyla; Acta Crystallographica Section E 65 (2009) m1137–m1138; doi:10.1107/S1600536809033327

data_2223183
_publ_section_title
Butylbis[\m-4-(2,4,6-trimethylphenylamino)pent-3-en-2-onato][4-(2,4,6-trimethylphenylamino)pent-3-en-2-onato]dimagnesium
_journal_coeditor_code           PV2200
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1137
_journal_page_last               m1138
_journal_paper_doi               10.1107/S1600536809033327
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mg2 (C4 H9) (C14 H18 N O)3]'
_chemical_formula_moiety         'C46 H63 Mg2 N3 O3'
_chemical_formula_sum            'C46 H63 Mg2 N3 O3'
_chemical_formula_weight         754.61
_chemical_name_common            MesKetoiminateMgButyl
_chemical_name_systematic
;
Butylbis[\m-4-(2,4,6-trimethylphenylamino)pent-3-en-2-onato][4-(2,4,6-
trimethylphenylamino)pent-3-en-2-onato]dimagnesium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.1540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.016(2)
_cell_length_b                   10.7515(12)
_cell_length_c                   20.720(2)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.34
_cell_volume                     4447.3(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57968
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.374
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0707P)^2^+3.119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                5810
_reflns_number_total             9082
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2200.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223183
_cod_database_fobs_code          2223183