Synthesis, crystal structures, and electrospray ionisation mass spectrometry investigations of ether- and thioether-substituted ferrocenes
Hartinger, Christian G.; Nazarov, Alexey A.; Chevchenko, Vladimir; Arion, Vladimir B.; Galanski, Markus; Keppler, Bernhard K.; Dalton Transactions  (2003) 3098–; doi:10.1039/b304115h

data_7013088
_publ_section_title
;
 Synthesis, crystal structures, and electrospray ionisation mass
 spectrometry investigations of ether- and thioether-substituted
 ferrocenes
;
_journal_issue                   15
_journal_name_full               'Dalton Transactions'
_journal_page_first              3098
_journal_paper_doi               10.1039/b304115h
_journal_year                    2003
_chemical_formula_sum            'C22 H30 Fe O4'
_chemical_formula_weight         414.31
_chemical_name_common
1,1&#x00EF;-bis(4,6-dimethyl-1,3-dioxane-2-yl)-ferrocene
_chemical_name_systematic
;
1,1&#x00EF;-bis(4,6-dimethyl-1,3-dioxane-2-yl)-ferrocene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   10.2840(4)
_cell_length_b                   10.9921(3)
_cell_length_c                   17.9147(7)
_cell_measurement_temperature    110(2)
_cell_volume                     2025.13(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4994
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-orange
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         4994
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.162
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+1.2889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                4425
_reflns_number_total             4994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304115h.txt
_cod_data_source_block           CH6a
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7013088