{FeCl[tBuN(SiMe2)]2O}2: The first multinuclear iron(III) complex exhibiting spin-admixture
Garry Mund; Raymond J. Batchelor; Rajendra D. Sharma; Colin H. W. Jones; Daniel B. Leznoff; J. Chem. Soc., Dalton Trans.  (2002) 136–137; doi:10.1039/b106621h

data_7011014
_publ_section_title
;
 {FeCl[tBuN(SiMe2)]2O}2: The first multinuclear iron(III) complex
 exhibiting spin-admixture
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              136
_journal_page_last               137
_journal_paper_doi               10.1039/b106621h
_journal_year                    2002
_chemical_formula_moiety         'Fe Cl Si2 O N2 C12 H30 '
_chemical_formula_sum            'C12 H30 Cl Fe N2 O Si2'
_chemical_formula_weight         365.85
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 111.967(19)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.737(3)
_cell_length_b                   15.744(3)
_cell_length_c                   12.523(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      19.00
_cell_volume                     1963.2(9)
_computing_cell_refinement       'NRC DIFRAC'
_computing_data_collection       'NRC DIFRAC'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material
;
NRCVAX TABLES
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.108
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3422
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        25.0
_diffrn_standards_interval_count 300
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       prism
_exptl_crystal_F_000             782.53
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.28(6)
_refine_diff_density_min         -0.28(6)
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     12
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1310
_reflns_number_total             3025
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            b106621h.txt
_cod_data_source_block           FeBoch
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '.' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-10
;
_cod_original_cell_volume        1963.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Fe Cl Si2 O N2 C12 H30 '
_cod_database_code               7011014