Five-Coordinate Complexes [FeX(depe)2]BPh4, X = Cl, Br: Electronic Structure and Spin-Forbidden Reaction with N2
Oliver Franke; Beatrix E. Wiesler; Nicolai Lehnert; Christian Näther; Vadim Ksenofontov; Jörg Neuhausen; Felix Tuczek; Inorganic Chemistry 41 (2002) 3491–3499; doi:10.1021/ic0111987

data_4318131
_publ_section_title
;
 Five-Coordinate Complexes [FeX(depe)2]BPh4, X = Cl, Br: Electronic
 Structure and Spin-Forbidden Reaction with N2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3491
_journal_page_last               3499
_journal_paper_doi               10.1021/ic0111987
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C44 H68 B Cl Fe P4'
_chemical_formula_weight         822.97
_chemical_name_common            '[FeCl(depe)2]BPh4'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            4
_cell_length_a                   10.935(2)
_cell_length_b                   15.8830(10)
_cell_length_c                   25.520(3)
_cell_measurement_temperature    168(2)
_cell_volume                     4432.3(10)
_computing_cell_refinement       xscans
_computing_data_collection       xscans
_computing_data_reduction        xscans
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      168(2)
_diffrn_measurement_device       'scintillation counter'
_diffrn_measurement_method       omega
_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  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            6587
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.03
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   'psi scan, ellipsoid'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1760
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.940
_refine_ls_goodness_of_fit_obs   1.006
_refine_ls_hydrogen_treatment    'calculated, rigid'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_restrained_S_obs      1.006
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_obs          0.0309
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0716
_refine_ls_wR_factor_obs         0.0700
_reflns_number_observed          5338
_reflns_number_total             6328
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0111987_1.cif
_cod_data_source_block           fepb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.0000P] 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^)+(0.0396P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4318131