Hexakis[μ~2~-4-(<i>N</i>-<i>n</i>-butylimino)pentan-2-onato]trimagnesium(II)
Matthews, J.S.; Ouattara, T. S.; Butcher, R. J.; Acta Crystallographica Section E 61 (2005) m2598–m2600; doi:10.1107/S1600536805033830

data_2207710
_publ_section_title
Hexakis[\m~2~-4-(<i>N</i>-<i>n</i>-butylimino)pentan-2-onato]trimagnesium(II)
_journal_coeditor_code           YA6262
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2598
_journal_page_last               m2600
_journal_paper_doi               10.1107/S1600536805033830
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mg3 (C9 H16 N1 O1)6]'
_chemical_formula_moiety         'C54 H96 Mg3 N6 O6'
_chemical_formula_sum            'C54 H96 Mg3 N6 O6'
_chemical_formula_weight         998.30
_chemical_name_systematic
;
Hexakis[\m~2~-4-(N-n-butylimino)pentan-2-onato]trimagnesium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                100.564(2)
_cell_angle_beta                 103.537(2)
_cell_angle_gamma                111.743(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8426(11)
_cell_length_b                   10.7220(11)
_cell_length_c                   14.7728(16)
_cell_measurement_reflns_used    4561
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.7
_cell_volume                     1479.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.050
_diffrn_reflns_av_sigmaI/netI    0.094
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10557
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.10
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6885
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.128
_refine_ls_R_factor_gt           0.068
_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^)+(0.0592P)^2^+1.0113P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.140
_refine_ls_wR_factor_ref         0.164
_reflns_number_gt                4115
_reflns_number_total             6885
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6262.cif
_cod_data_source_block           I
_cod_database_code               2207710
_cod_database_fobs_code          2207710