1,5,9,13-Tetraselena[13]ferrocenophane: synthesis, complexation, crystallographic and electrochemical study.
Jing, Su; Morley, Christopher P.; Gu, Cheng-Yun; Di Vaira, Massimo; Dalton transactions (Cambridge, England : 2003) 39 (2010) 8812–8819; doi:10.1039/c0dt00367k

data_7026368
_publ_section_title
;
 1,5,9,13-Tetraselena[13]ferrocenophane: synthesis, complexation,
 crystallographic and electrochemical study.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8812
_journal_page_last               8819
_journal_paper_doi               10.1039/c0dt00367k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C19 H26 Fe Se4'
_chemical_formula_sum            'C19 H26 Fe Se4'
_chemical_formula_weight         626.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                   20.9573(3)
_cell_length_b                   16.2170(2)
_cell_length_c                   6.1917(1)
_cell_measurement_reflns_used    7006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.07
_cell_measurement_theta_min      5.02
_cell_volume                     2104.34(5)
_computing_cell_refinement
'Oxford Diffraction software, CrysAlisPro, Version 171.33.41'
_computing_data_collection
'Oxford Diffraction software, CrysAlisPro, Version 171.33.41'
_computing_data_reduction
'Oxford Diffraction software, CrysAlisPro, Version 171.33.41'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur PX Ultra CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Oxford Diffraction, Enhance ULTRA assembly'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8844
_diffrn_reflns_theta_full        72.27
_diffrn_reflns_theta_max         72.27
_diffrn_reflns_theta_min         5.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.634
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'ABSPACK routine of Oxford Diffraction software'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.265
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(10)
_refine_ls_extinction_coef       0.00132(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3193
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0532
_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^)+(0.1074P)^2^+2.5734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1552
_reflns_number_gt                3042
_reflns_number_total             3193
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt00367k.txt
_cod_data_source_block           jsl28
_cod_database_code               7026368