Synthesis, Structure, and Reactivity of Low-Coordinate 1,1,3,3-Tetraethylguanidinate Complexes
Scott D. Bunge; Jeffrey A. Bertke; Travis L. Cleland; Inorganic Chemistry 48 (2009) 8037–8043; doi:10.1021/ic9007153

data_4302930
_publ_contact_author_address
;Kent State University
Chemistry Department
PO Box 5190
Kent, OH 44242, USA
;
_publ_contact_author_email       sbunge@kent.edu
_publ_contact_author_fax         '330 672 3816'
_publ_contact_author_name        'Scott D. Bunge'
_publ_contact_author_phone       '330 672 9445'
_publ_section_title
;
Synthesis, Structure, and Reactivity of Low-Coordinate
1,1,3,3-Tetraethylguanidinate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8037
_journal_page_last               8043
_journal_paper_doi               10.1021/ic9007153
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C30 H76 Fe2 N8 Si4'
_chemical_formula_weight         773.05
_chemical_name_common            '(3) [Fe(m-TEG){N(Si(CH3)3)2}]2'
_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
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_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.1550(10)
_cell_angle_beta                 80.3400(10)
_cell_angle_gamma                75.6160(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8516(5)
_cell_length_b                   12.5142(7)
_cell_length_c                   21.0375(11)
_cell_measurement_reflns_used    7794
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      30.79
_cell_measurement_theta_min      2.41
_cell_volume                     2225.2(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0190
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18481
_diffrn_reflns_theta_full        25.50
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_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.7434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             840
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_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.976
_refine_diff_density_min         -1.069
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     417
_refine_ls_number_reflns         8250
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_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0616P)^2^+3.4885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                6840
_reflns_number_total             8250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9007153_si_002_3.cif
_cod_data_source_block           jab001_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               4302930