Tetradecylferrocene: ordered molecular array of an organometallic amphiphile in the crystal and in a two-dimensional assembled structure on a surface.
Wedeking, Katrin; Mu, Zhongcheng; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard; Chi, Lifeng; Fuchs, Harald; Langmuir : the ACS journal of surfaces and colloids 22 (2006) 3161–3165; doi:10.1021/la0531594

data_4504828
_publ_section_title
;
 Tetradecylferrocene: ordered molecular array of an organometallic
 amphiphile in the crystal and in a two-dimensional assembled structure on
 a surface.
;
_journal_issue                   7
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              3161
_journal_page_last               3165
_journal_paper_doi               10.1021/la0531594
_journal_volume                  22
_journal_year                    2006
_chemical_formula_sum            'C24 H38 Fe'
_chemical_formula_weight         382.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 99.63(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   55.313(1)
_cell_length_b                   7.919(1)
_cell_length_c                   9.818(1)
_cell_measurement_reflns_used    4426
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      0.41
_cell_volume                     4239.9(7)
_computing_cell_refinement       'COLLECT (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13820
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.9789
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (BLessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         5232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+4.7841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                3487
_reflns_number_total             5232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la0531594si20051122_062217.cif
_cod_data_source_block           erk2945
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504828