Dicarbonyl(η^5^-cyclopentadienyl)(2,3-dibromopropanamine-κ<i>N</i>)iron(II) tetrafluoridoborate
M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Fernandes, Manuel A.; Acta Crystallographica Section E 68 (2012) m932–; doi:10.1107/S1600536812025925

data_2235416
_publ_section_title
;
 Dicarbonyl(\h^5^-cyclopentadienyl)(2,3-dibromopropanamine-\k<i>N</i>)iron(II)
 tetrafluoridoborate
;
_journal_coeditor_code           FJ2567
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m932
_journal_paper_doi               10.1107/S1600536812025925
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Fe (C5 H5) (C3 H7 Br2 N) (C O)2], (B F4)'
_chemical_formula_moiety         'C10 H12 Br2 Fe N O2, B F4'
_chemical_formula_sum            'C10 H12 B Br2 F4 Fe N O2'
_chemical_formula_weight         480.69
_chemical_name_systematic
;
Dicarbonyl(\h^5^-cyclopentadienyl)(2,3-dibromopropanamine-
\k<i>N</i>)iron(II) tetrafluoridoborate
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_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                 138.664(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9385(4)
_cell_length_b                   6.7123(2)
_cell_length_c                   13.2959(4)
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.32
_cell_volume                     762.66(5)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT-Plus</i> 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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8733
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.38
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.270
_exptl_absorpt_correction_T_max  0.2636
_exptl_absorpt_correction_T_min  0.1328
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2005)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismic
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.637
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2944
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.1443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                2751
_reflns_number_total             2944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            fj2567.cif
_cod_data_source_block           I
_cod_original_cell_volume        762.65(4)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2235416
_cod_database_fobs_code          2235416