<i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether
Xie, Hao-Jun; Zhao, Chun-Zheng; Sun, Jun; Chen, Si; Wang, Jian-Jun; Acta Crystallographica Section E 69 (2013) m16–; doi:10.1107/S1600536812048064

data_2237109
_publ_section_title
;
 <i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether
;
_journal_coeditor_code           BH2465
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m16
_journal_paper_doi               10.1107/S1600536812048064
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Fe2 (C5 H5)2 (C18 H20 O)]'
_chemical_formula_moiety         'C28 H30 Fe2 O'
_chemical_formula_sum            'C28 H30 Fe2 O'
_chemical_formula_weight         494.22
_chemical_name_systematic
;
<i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether
;
_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                99.405(2)
_cell_angle_beta                 94.976(2)
_cell_angle_gamma                101.657(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7865(15)
_cell_length_b                   9.8274(15)
_cell_length_c                   12.1816(19)
_cell_measurement_reflns_used    4332
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.2925
_cell_measurement_theta_min      3.0000
_cell_volume                     1123.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7657
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.309
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.813
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5352
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.813
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0271
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                4759
_reflns_number_total             5352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2465.cif
_cod_data_source_block           I
_cod_database_code               2237109
_cod_database_fobs_code          2237109