Synthesis and Characterization of a Monocyanide-Bridged Bimetallic Iron(II) and Copper(I) Complex
Donald J. Darensbourg; Way-Zen Lee; Jason C. Yarbrough; Inorganic Chemistry 40 (2001) 6533–6536; doi:10.1021/ic010683z

data_4320665
_publ_section_title
;
 Synthesis and Characterization of a Monocyanide-Bridged Bimetallic
 Iron(II) and Copper(I) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6533
_journal_page_last               6536
_journal_paper_doi               10.1021/ic010683z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H71 B Cu F4 Fe N O2 P2'
_chemical_formula_weight         914.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.483(5)
_cell_angle_beta                 93.217(2)
_cell_angle_gamma                102.516(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0793(16)
_cell_length_b                   12.0241(18)
_cell_length_c                   19.503(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2297.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.550
_diffrn_measured_fraction_theta_max 0.550
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6584
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.900
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     557
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          1.165
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                3559
_reflns_number_total             6567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010683z_1.cif
_cod_data_source_block           c:\jasony\ddwlcu06\work\ddm
_cod_original_cell_volume        2297.3(6)
_cod_database_code               4320665