Reactions of N-heterocyclic ligands with substitutionally labile organometallic complexes, [(eta5-C5R5)Fe(CO)2E]BF4
Mthiruaine, Cyprian M.; Friedrich, Holger B.; Changamu, Evans O.; Bala, Muhammad D.; Inorganica Chimica Acta 390 (2012) 83–94; doi:10.1016/j.ica.2012.04.003

data_1508226
_publ_section_title
;
 Reactions of N-heterocyclic ligands with substitutionally labile
 organometallic complexes, [(eta5-C5R5)Fe(CO)2E]BF4
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              83
_journal_page_last               94
_journal_paper_doi               10.1016/j.ica.2012.04.003
_journal_volume                  390
_journal_year                    2012
_chemical_formula_moiety
;
C11 H11 Fe N2 O2, B F4
;
_chemical_formula_sum            'C11 H11 B F4 Fe N2 O2'
_chemical_formula_weight         345.88
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.3860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.8135(6)
_cell_length_b                   9.9651(4)
_cell_length_c                   23.9093(10)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.15
_cell_volume                     4225.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (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 APEX-II 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28785
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.8682
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Face indexed abosorption corrections carried out with SADABS
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.604
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         10195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+3.4274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                7312
_reflns_number_total             10195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-390-83-94-3.cif
_cod_data_source_block           New_Global_Publ_Block-III
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1508226