Dicarbonyl(hexamethylene-1,3,5,7-tetramine-κ<i>N</i>^1^)(η^5^-pentamethylcyclopentadienyl)iron(II) tetrafluoridoborate
M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Fernandes, Manuel A.; Acta Crystallographica Section E 68 (2012) m931–; doi:10.1107/S1600536812026360

data_2235415
_publ_section_title
;
 Dicarbonyl(hexamethylene-1,3,5,7-tetramine-\k<i>N</i>^1^)(\h^5^-pentamethylcyclopentadienyl)iron(II)
 tetrafluoridoborate
;
_journal_coeditor_code           FJ2565
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m931
_journal_paper_doi               10.1107/S1600536812026360
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C10 H15) (C6 H12 N4) (C O)2] B F4'
_chemical_formula_moiety         'C18 H27 Fe N4 O2 +, B F4 -'
_chemical_formula_sum            'C18 H27 B F4 Fe N4 O2'
_chemical_formula_weight         474.10
_chemical_name_systematic
;
Dicarbonyl(hexamethylene-1,3,5,7-tetramine-\k<i>N</i>^1^)(\h^5^-
pentamethylcyclopentadienyl)iron(II) tetrafluoridoborate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8388(6)
_cell_length_b                   9.1771(4)
_cell_length_c                   16.4365(8)
_cell_measurement_reflns_used    4126
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.48
_cell_volume                     2087.44(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2005)'
_computing_molecular_graphics    'ORTEP-3 Farrugia (1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16663
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7456
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                2065
_reflns_number_total             2671
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2565.cif
_cod_data_source_block           I
_cod_database_code               2235415
_cod_database_fobs_code          2235415