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_7016046
_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(SePh)2(phen)2]*C4H8O'
_chemical_formula_sum            'C40 H34 Fe N4 O Se2'
_chemical_formula_weight         800.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 94.30(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.849(3)
_cell_length_b                   11.434(2)
_cell_length_c                   20.168(4)
_cell_measurement_reflns_used    29148
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.38
_cell_volume                     3414.6(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    SCHAKAL-97
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22983
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.6404
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0477P)^2^+1.7683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                5545
_reflns_number_total             6414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10089k.txt
_cod_data_source_block           3
_cod_original_cell_volume        3414.6(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7016046