Iron-Arylimide Clusters [Fem(NAr)nCl4]2- (m,n= 2, 2; 3, 4; 4, 4) from a Ferric Amide Precursor: Synthesis, Characterization, and Comparison to Fe-S Chemistry
Jeremiah S. Duncan; Tamim M. Nazif; Atul K. Verma; Sonny C. Lee; Inorganic Chemistry 42 (2003) 1211–1224; doi:10.1021/ic025825j

data_4313145
_publ_section_title
;
 Iron-Arylimide Clusters [Fem(NAr)nCl4]2- (m,n= 2, 2; 3, 4; 4, 4) from a
 Ferric Amide Precursor: Synthesis, Characterization, and Comparison to
 Fe-S Chemistry
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1211
_journal_page_last               1224
_journal_paper_doi               10.1021/ic025825j
_journal_volume                  42
_journal_year                    2003
_chemical_compound_source        'Chemical synthesis, S.C. Lee lab'
_chemical_formula_moiety
'(Li +)2 (C4H8O)8 (Fe 3+)2 (Fe 4+) (C7H7N 2-)4 (Cl -)4'
_chemical_formula_structural     (Li(C4H8O)4)2(Fe3(NC7H7)4Cl4)
_chemical_formula_sum            'C60 H92 Cl4 Fe3 Li2 N4 O8'
_chemical_formula_weight         1320.61
_chemical_name_common            '[Li(THF)4]2[Fe3(mu-NTol)4Cl4]'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6100(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4481(7)
_cell_length_b                   32.386(2)
_cell_length_c                   14.4685(8)
_cell_measurement_reflns_used    23370
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      1.26
_cell_volume                     6767.4(6)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'CIFTAB, Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_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  0.038
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23370
_diffrn_reflns_theta_max         22.42
_diffrn_reflns_theta_min         1.26
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       paralleloppiped
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+4.9550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1276
_refine_ls_wR_factor_obs         0.1097
_reflns_number_observed          6056
_reflns_number_total             8628
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic025825j-2_s1_4.cif
_cod_data_source_block           '[Li(THF)4]2[Fe3(mu-NTol)4Cl4]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+4.9550P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+4.9550P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4313145