Homoleptic 1-D iron selenolate complexes-synthesis, structure, magnetic and thermal behaviour of [Fe(SeR)(2)] (R = Ph, Mes).
Eichhöfer, Andreas; Buth, Gernot; Dolci, Francesco; Fink, Karin; Mole, Richard A.; Wood, Paul T.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7022–7032; doi:10.1039/c1dt10089k

data_7016047
_publ_section_title
;
 Homoleptic 1-D iron selenolate complexes-synthesis, structure,
 magnetic and thermal behaviour of [Fe(SeR)(2)] (R = Ph, Mes).
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7022
_journal_page_last               7032
_journal_paper_doi               10.1039/c1dt10089k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         '[Fe(C12N2H8)3][Fe(SeC6H5)4]*(CH3)2NCO'
_chemical_formula_sum            'C63 H51 Fe2 N7 O Se4'
_chemical_formula_weight         1349.65
_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                88.85(3)
_cell_angle_beta                 77.74(3)
_cell_angle_gamma                89.44(3)
_cell_formula_units_Z            2
_cell_length_a                   13.290(3)
_cell_length_b                   13.461(3)
_cell_length_c                   16.475(3)
_cell_measurement_reflns_used    15981
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.19
_cell_volume                     2879.5(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26364
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.080
_exptl_absorpt_correction_T_max  0.8945
_exptl_absorpt_correction_T_min  0.6935
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.095
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0474
_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^)+(0.1143P)^2^+0.9566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                8231
_reflns_number_total             9954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10089k.txt
_cod_data_source_block           4
_cod_original_cell_volume        2879.6(10)
_cod_database_code               7016047