Solvent dependence of the solid-state structures of salicylaldiminate magnesium amide complexes
Rood, Jeffrey A.; Landis, Ashley M.; Forster, Daniel R.; Goldkamp, Timothy; Oliver, Allen G.; Acta Crystallographica Section C 72 (2016) 990–996; doi:10.1107/S2053229616018593

data_2020678
_publ_section_title
;
 Solvent dependence of the solid-state structures of salicylaldiminate
 magnesium amide complexes
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               996
_journal_paper_doi               10.1107/S2053229616018593
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mg (C27 H38 NO)2 (C5 H5 N)2], C5 H5 N'
_chemical_formula_moiety         'C64 H86 Mg N4 O2, C5 H5 N'
_chemical_formula_sum            'C69 H91 Mg N5 O2'
_chemical_formula_weight         1046.78
_chemical_name_systematic
;{2,4-Di-<i>tert-butyl</i>-6-[(2,6-diisopropylphenyl)iminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}bis(pyridine-\k<i>N</i>)magnesium(II)
toluene monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.934(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.633(4)
_cell_length_b                   13.4541(15)
_cell_length_c                   17.467(3)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.9958
_cell_measurement_theta_min      2.3321
_cell_volume                     6239.2(15)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Sheldrick, 2003)
;
_computing_molecular_graphics
;
<i>CrystalMaker</i> (CrystalMaker, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Blessing (1995) and SADABS (Bruker, 2008;
Krause <i>et al.</i>, 2015)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+7.6033P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4572
_reflns_number_total             6388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qs3059sup1.cif
_cod_data_source_block           CompoundII
_cod_depositor_comments
'Adding full bibliography for 2020677--2020678.cif.'
_cod_original_cell_volume        6239.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C69 H91  Mg N5 O2'
_cod_database_code               2020678
_cod_database_fobs_code          2020678
_shelx_hkl_checksum              52647
_shelx_res_checksum              52989