Crystal structure of a dimeric β-diketiminate magnesium complex
MacNeil, Connor S.; Johnson, Kevin R. D.; Hayes, Paul G.; Boeré, René T.; Acta Crystallographica Section E 72 (2016) 1754–1756; doi:10.1107/S2056989016017394

data_2241926
_publ_section_title
;
 Crystal structure of a dimeric \b-diketiminate magnesium complex
;
_journal_coeditor_code           ZL2683
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1754
_journal_page_last               1756
_journal_paper_doi               10.1107/S2056989016017394
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mg2 (C29 H41 N2)2 I2], 1.5C7 H8'
_chemical_formula_moiety         'C58 H82 I2 Mg2 N4, 1.5(C7 H8)'
_chemical_formula_sum            'C68.5 H94 I2 Mg2 N4'
_chemical_formula_weight         1275.89
_chemical_name_systematic
'Di-\m-iodido-bis[({4-amino-1,5-bis[2,6-bis(propan-2-yl)phenyl]pent-3-en-2-ylidene}azanido-\k^2^<i>N</i>,<i>N</i>')magnesium(II] toluene sesquisolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 99.9350(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1596(15)
_cell_length_b                   21.0532(16)
_cell_length_c                   16.5711(13)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.16
_cell_volume                     6584.1(9)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type
;
Bruker APEXII CCD area-detector
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40851
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.211
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       plate
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.853
_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     425
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0470P)^2^+7.9930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                7569
_reflns_number_total             8630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2683sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C68.50 H94 I2 Mg2 N4'
_cod_database_code               2241926
_cod_database_fobs_code          2241926
_shelx_hkl_checksum              9482
_shelx_res_checksum              92384