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_4313148
_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
;
_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+)2 (C4H10O2)7 (Fe 2+)2 (Fe 3+)2 (C6H5N 2-)4 (Cl-)4'
_chemical_formula_structural     (Li(O2C4H10)3)2(Fe4(NC6H5)4Cl4)(C4H10O2)
_chemical_formula_sum            'C52 H90 Cl4 Fe4 Li2 N4 O14'
_chemical_formula_weight         1374.36
_chemical_name_common            '[Li(DME)3]2[Fe4(mu3-NPh)4Cl4].DME'
_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                 96.323(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5052(6)
_cell_length_b                   15.2469(8)
_cell_length_c                   35.828(2)
_cell_measurement_reflns_used    27232
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      1.14
_cell_volume                     6789.6(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  0.060
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27232
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.14
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         9427
_refine_ls_number_restraints     351
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_obs          0.0511
_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^)+(0.0744P)^2^+4.6979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1486
_refine_ls_wR_factor_obs         0.1197
_reflns_number_observed          5874
_reflns_number_total             9427
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ic025825j-2_s1_7.cif
_cod_data_source_block           '[Li(DME)3]2[Fe4(mu3-NPh)4Cl4].DME'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+4.6979P] 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^)+(0.0744P)^2^+4.6979P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6789.5(6)
_cod_database_code               4313148