(μ-Ethane-1,2-diamine-κ^2^<i>N</i>:<i>N</i>')bis[dicarbonyl(η^5^-cyclopentadienyl)iron(II)] bis(tetrafluoridoborate)
M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Omondi, Bernard; Acta Crystallographica Section E 67 (2011) m485–; doi:10.1107/S1600536811010154

data_2229822
_publ_section_title
;
 (\m-Ethane-1,2-diamine-\k^2^<i>N</i>:<i>N</i>')bis[dicarbonyl(\h^5^-cyclopentadienyl)iron(II)]
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           RZ2564
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m485
_journal_paper_doi               10.1107/S1600536811010154
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C2 H8 N2) (C O)4] (B F4)2'
_chemical_formula_moiety         'C16 H18 Fe2 N2 O4 2+, 2(B F4 -)'
_chemical_formula_sum            'C16 H18 B2 F8 Fe2 N2 O4'
_chemical_formula_weight         587.64
_chemical_name_systematic
;
(\m-Ethane-1,2-diamine-\k^2^<i>N</i>:<i>N</i>')bis[dicarbonyl(\h^5^-
cyclopentadienyl)iron(II)] bis(tetrafluoridoborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.7740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5593(7)
_cell_length_b                   15.5194(9)
_cell_length_c                   12.4056(8)
_cell_measurement_reflns_used    51845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      1.77
_cell_volume                     2214.2(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50791
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.7476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                4548
_reflns_number_total             5520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2564.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229822
_cod_database_fobs_code          2229822