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_4318132
_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 Br Fe P4'
_chemical_formula_weight         867.43
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                107.456(7)
_cell_angle_beta                 96.049(7)
_cell_angle_gamma                107.384(7)
_cell_formula_units_Z            4
_cell_length_a                   13.2094(8)
_cell_length_b                   16.5377(10)
_cell_length_c                   23.2132(14)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2.5
_cell_volume                     4509.4(6)
_computing_cell_refinement       'STOE IPDS Program Package'
_computing_data_collection       'STOE IPDS Program Package'
_computing_data_reduction        'STOE IPDS Program Package'
_computing_molecular_graphics    'XP in SHELXTL-PC'
_computing_publication_material  'CIFTAB in SHELXL-93'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'STOE IPDS'
_diffrn_measurement_method       Phi-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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35419
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        Negligible
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       plat
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         17838
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_obs          0.0380
_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^)+(0.0546P)^2^+1.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1027
_refine_ls_wR_factor_obs         0.0912
_reflns_number_observed          13801
_reflns_number_total             17851
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0111987_2.cif
_cod_data_source_block           felix4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0546P)^2^+1.2970P] 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^)+(0.0546P)^2^+1.2970P] 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        4509.4(5)
_cod_database_code               4318132