Cyclopentyl{2-[(2,6-diisopropylphenyl)amino]-4-[(2,6-diisopropylphenyl)imino]pent-2-enato-κ^2^<i>N</i>,<i>N</i>'}(tetrahydrofuran-κ<i>O</i>)magnesium(II)
Katherine H. D. Ballem; Kevin M. Smith; Brian O. Patrick; Acta Crystallographica Section E 60 (2004) m408–m409; doi:10.1107/S1600536804005148

data_2203426
_publ_section_title
Cyclopentyl{2-[(2,6-diisopropylphenyl)amino]-4-[(2,6-diisopropylphenyl)imino]pent-2-enato-\k^2^<i>N</i>,<i>N</i>'}(tetrahydrofuran-\k<i>O</i>)magnesium(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m408
_journal_page_last               m409
_journal_paper_doi               10.1107/S1600536804005148
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mg (C29 H41 N2) (C5 H9) (C4 H8 O)]'
_chemical_formula_moiety         'C38 H58 Mg N2 O'
_chemical_formula_sum            'C38 H58 Mg N2 O'
_chemical_formula_weight         583.17
_chemical_name_systematic
;
Cyclopentyl{2-[(2,6-diisopropylphenyl)amino]-4-[(2,6-
diisopropylphenyl)imino]pent-2-enato-\k^2^N,N'}(tetrahydrofuran-
\kO)magnesium(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8292(7)
_cell_length_b                   16.6310(10)
_cell_length_c                   11.5822(8)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      1.87
_cell_volume                     1784.5(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2003)'
_computing_data_collection
'd*TREK (Molecular Structure Corporation, 2001)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku/ADSC CCD area-detector'
_diffrn_measurement_method       'area detector'
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25493
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        stable
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.8487
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0799)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1218
_reflns_number_gt                4812
_reflns_number_total             6009
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6073.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203426
_cod_database_fobs_code          2203426