(<i>{μ</i>}-Formato-<i>{κ</i>}^2^<i>O</i>:<i>O</i>')bis[dicarbonyl(<i>{η</i>}^5^-cyclopentadienyl)iron(II)] tetrafluoridoborate
M'thiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Omondi, Bernard; Acta Crystallographica Section E 67 (2011) m1252–; doi:10.1107/S1600536811032764

data_2231636
_publ_section_title
;
 (<i>{\m</i>}-Formato-<i>{\k</i>}^2^<i>O</i>:<i>O</i>')bis[dicarbonyl(<i>{\h</i>}^5^-cyclopentadienyl)iron(II)]
 tetrafluoridoborate
;
_journal_coeditor_code           NG5211
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1252
_journal_paper_doi               10.1107/S1600536811032764
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C H O2) (CO)4] B F4 '
_chemical_formula_moiety         'C15 H11 Fe2 O6 +, B F4 -'
_chemical_formula_sum            'C15 H11 B F4 Fe2 O6'
_chemical_formula_weight         485.75
_chemical_name_systematic
;
(<i>\m</i>-Formato-<i>\k</i>^2^<i>O</i>:<i>O</i>')bis[dicarbonyl(<i>\h</i>^5^-
cyclopentadienyl)iron(II)] 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                 115.144(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4964(5)
_cell_length_b                   17.8845(14)
_cell_length_c                   14.1931(9)
_cell_measurement_reflns_used    42124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      1.95
_cell_volume                     1722.6(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    'ORTEP3 (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 APEXII 4K Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41366
_diffrn_reflns_theta_full        28.52
_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.383
_refine_diff_density_min         -0.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0257P)^2^+2.6185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                3784
_reflns_number_total             4341
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5211.cif
_cod_data_source_block           I
_cod_original_cell_volume        1722.5(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2231636
_cod_database_fobs_code          2231636