High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands.
Mehn, Mark P.; Brown, Steven D.; Paine, Tapan K.; Brennessel, William W.; Cramer, Christopher J.; Peters, Jonas C.; Que, Jr, Lawrence; Dalton transactions (Cambridge, England : 2003)  (2006) 1347–1351; doi:10.1039/b509580h

data_7006390
_publ_section_title
;
 High-spin and low-spin iron(II) complexes with facially-coordinated
 borohydride ligands.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1347
_journal_page_last               1351
_journal_paper_doi               10.1039/b509580h
_journal_year                    2006
_chemical_formula_moiety         'C45 H38 B2 Fe N6'
_chemical_formula_sum            'C45 H38 B2 Fe N6'
_chemical_formula_weight         740.28
_chemical_name_common            02278
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.185(1)
_cell_length_b                   16.185(1)
_cell_length_c                   25.833(3)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    173(2)
_cell_volume                     5860.4(9)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21147
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.426
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.933093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
'Flack H D (1983), 1537 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3099
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0254P)^2^+3.8546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                2764
_reflns_number_total             3099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b509580h.txt
_cod_data_source_block           02278
_cod_original_cell_volume        5860.7(9)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7006390