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_7016045
_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(SeC6H2(CH3)3)2]2'
_chemical_formula_sum            'C18 H22 Fe Se2'
_chemical_formula_weight         452.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           135
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2ab'
_symmetry_space_group_name_H-M   'P 42/m b c'
_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            4
_cell_length_a                   15.710(2)
_cell_length_b                   15.710(2)
_cell_length_c                   7.0097(14)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.30
_cell_volume                     1730.0(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Diamond2.1
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7739
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    5.071
_exptl_absorpt_correction_T_max  0.5172
_exptl_absorpt_correction_T_min  0.3428
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0559P)^2^+1.9938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                926
_reflns_number_total             1001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10089k.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 42/ m b c'
_cod_database_code               7016045