Chemistry of magnesium alkyls supported by 1,5,9-trimesityldipyrromethene and 2-[(2,6-diisopropylphenyl)amino]-4-[(2,6-diisopropylphenyl)imino]pent-2-ene. A comparative study
Chisholm, Malcolm H.; Choojun, Kittisak; Gallucci, Judith C.; Wambua, Pasco M.; Chemical Science 3 (2012) 3445–; doi:10.1039/c2sc21017g

data_1556363
_publ_section_title
;
 Chemistry of magnesium alkyls supported by 1,5,9-trimesityldipyrromethene
 and
 2-[(2,6-diisopropylphenyl)amino]-4-[(2,6-diisopropylphenyl)imino]pent-2-ene.
 A comparative study
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              3445
_journal_paper_doi               10.1039/c2sc21017g
_journal_volume                  3
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C44 H54 Mg N2 O2, 2(C4 H8 O)'
_chemical_formula_sum            'C52 H70 Mg N2 O4'
_chemical_formula_weight         811.41
_chemical_name_common            'Chisholm 1828'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2011-04-05T14:28:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.969(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1220(2)
_cell_length_b                   14.9771(2)
_cell_length_c                   18.2681(2)
_cell_measurement_reflns_used    8794
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     4811.60(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.00842
_diffrn_orient_matrix_UB_12      -0.244262E-1
_diffrn_orient_matrix_UB_13      0.482803E-1
_diffrn_orient_matrix_UB_21      0.293736E-1
_diffrn_orient_matrix_UB_22      -0.548083E-1
_diffrn_orient_matrix_UB_23      -0.62998E-2
_diffrn_orient_matrix_UB_31      0.479555E-1
_diffrn_orient_matrix_UB_32      0.292823E-1
_diffrn_orient_matrix_UB_33      0.284823E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            77883
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.12
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8489
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.03
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+1.6780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1608
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                5173
_reflns_number_total             8489
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2sc21017g.txt
_cod_data_source_block           Chisholm1828
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1556363