A rectangular Ni-Fe cluster with unusual cyanide bridges.
Krüger, Christoph; Sato, Hiroki; Matsumoto, Takuto; Shiga, Takuya; Newton, Graham N.; Renz, Franz; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11270–11272; doi:10.1039/c2dt31152f

data_7020270
_publ_section_title
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 A rectangular Ni-Fe cluster with unusual cyanide bridges.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11270
_journal_page_last               11272
_journal_paper_doi               10.1039/c2dt31152f
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C62 H46 Fe2 N20 Ni2, C2 O3, 5(O)'
_chemical_formula_sum            'C64 H46 Fe2 N20 Ni2 O8'
_chemical_formula_weight         1452.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.334(2)
_cell_length_b                   20.437(3)
_cell_length_c                   11.9421(18)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5815
_cell_measurement_theta_min      2.2895
_cell_volume                     3254.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18523
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_T_max  0.9481
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0543P)^2^+0.3847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                6389
_reflns_number_total             7251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31152f.txt
_cod_data_source_block           Comp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3254.5(9)
_cod_database_code               7020270