Structurally Characterized 1,1,3,3-Tetramethylguanidine Solvated Magnesium Aryloxide Complexes: [Mg(μ-OEt)(DBP)(H-TMG)]2, [Mg(μ-OBc)(DBP)(H-TMG)]2, [Mg(μ-TMBA)(DBP)(H-TMG)]2, [Mg(μ-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2], [Mg(O-2,6-Ph2C6H3)2(H-TMG)2]
Jessie D. Monegan; Scott D. Bunge; Inorganic Chemistry 48 (2009) 3248–3256; doi:10.1021/ic8022776

data_4301831
_publ_contact_author_address
;Department of Chemistry
Kent State University
Kent, OH 44242
;
_publ_contact_author_email       sbunge@kent.edu
_publ_contact_author_fax         '(+1) 330 672-3816'
_publ_contact_author_name        'Scott D. Bunge'
_publ_contact_author_phone       '(+1) 330 672-9445'
_publ_section_title
;
Structurally Characterized 1,1,3,3-Tetramethylguanidine Solvated Magnesium
Aryloxide Complexes: [Mg(\m-OEt)(DBP)(H-TMG)]2, [Mg(\m-OBc)(DBP)(H-TMG)]2,
[Mg(\m-TMBA)(DBP)(H-TMG)]2, [Mg(\m-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2],
[Mg(O-2,6-Ph2C6H3)2(H-TMG)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3248
_journal_page_last               3256
_journal_paper_doi               10.1021/ic8022776
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C42 H78 Mg2 N6 O4'
_chemical_formula_weight         779.72
_chemical_name_common            '[Mg(OEt)(DBP)(H-TMG)]2 (1)'
_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           SHELXL-97
_cell_angle_alpha                80.553(9)
_cell_angle_beta                 87.780(9)
_cell_angle_gamma                74.550(8)
_cell_formula_units_Z            2
_cell_length_a                   9.817(4)
_cell_length_b                   15.642(7)
_cell_length_c                   16.383(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2391.9(18)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.1845
_diffrn_reflns_av_sigmaI/netI    0.2828
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19101
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                3055
_reflns_number_total             8447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022776_si_002_1.cif
_cod_data_source_block           jdm001_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301831