Chemistry of [FeII(CN)5(CO)]3- New Observations for a 19th Century Compound
Jianfeng Jiang; Andrew Acunzo; Stephen A. Koch; Journal of the American Chemical Society 123 (2001) 12109–12110; doi:10.1021/ja016434r

data_4115835
_publ_section_title
;
 Chemistry of [FeII(CN)5(CO)]3- New Observations for a 19th Century
 Compound
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12109
_journal_page_last               12110
_journal_paper_doi               10.1021/ja016434r
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C6 H24 Co Fe N11 O4'
_chemical_formula_weight         429.14
_chemical_name_systematic        Cobalt(III)hexaammineironpentacyanidecarbonyl
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 104.271(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.650(3)
_cell_length_b                   10.091(2)
_cell_length_c                   15.094(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1719.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0678
_diffrn_reflns_av_sigmaI/netI    0.1849
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5515
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_T_max  0.3331
_exptl_absorpt_correction_T_min  0.2804
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3619
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1493
_reflns_number_gt                1621
_reflns_number_total             3619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja016434r_s1.cif
_cod_data_source_block           fecocn5
_cod_original_cell_volume        1719.7(6)
_cod_database_code               4115835