[Fe(phen)(CN)4]−: a suitable metalloligand unit to build 3d‒4f heterobimetallic complexes with mixed bpym-cyano bridges (phen = 1,10-phenantroline, bpym = 2,2′-bipyrimidine)
Visinescu, Diana; Fabelo, Oscar; Ruiz-Pérez, Catalina; Lloret, Francesc; Julve, Miguel; CrystEngComm 12 (2010) 2454–; doi:10.1039/c002305a

data_7212596
_publ_section_title
;
 [Fe(phen)(CN)4]&#x2212;: a suitable metalloligand unit to build 3d--4f
 heterobimetallic complexes with mixed bpym-cyano bridges (phen =
 1,10-phenantroline, bpym = 2,2&#x2032;-bipyrimidine)
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2454
_journal_paper_doi               10.1039/c002305a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C72 H74 Fe4 Gd2 N30 O23'
_chemical_formula_weight         2265.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.712(7)
_cell_angle_beta                 104.484(5)
_cell_angle_gamma                92.130(5)
_cell_formula_units_Z            1
_cell_length_a                   10.1241(6)
_cell_length_b                   14.9965(12)
_cell_length_c                   16.4861(10)
_cell_measurement_temperature    150(2)
_cell_volume                     2411.0(3)
_computing_cell_refinement       'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46817
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         6.42
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         10868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+5.3900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                10030
_reflns_number_total             10868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c002305a.txt
_cod_data_source_block           compound2
_cod_database_code               7212596