Ferrocene-containing [2]- and [3]rotaxanes. Preparation via an end-capping cross-metathesis reaction and electrochemical properties
Suzaki, Yuji; Osakada, Kohtaro; Dalton Transactions  (2007) 2376–; doi:10.1039/b702785k

data_7005510
_publ_section_title
;
 Ferrocene-containing [2]- and [3]rotaxanes. Preparation via an
 end-capping cross-metathesis reaction and electrochemical properties
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2376
_journal_paper_doi               10.1039/b702785k
_journal_year                    2007
_chemical_formula_moiety         'C18 H18 Fe O4 '
_chemical_formula_sum            'C18 H18 Fe O4'
_chemical_formula_weight         354.18
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.668(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   22.261(5)
_cell_length_b                   7.449(3)
_cell_length_c                   11.557(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.6
_cell_volume                     1665.2(9)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2069
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             736.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1439
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0014Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0552
_reflns_number_gt                1437
_reflns_number_total             1919
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b702785k.txt
_cod_data_source_block           '_Fe(CH2OCOCHCH2)2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (91
time).

'_geom_bond_publ_flag' value 'No' changed to 'no' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1665.1(8)
_cod_original_formula_sum        'C18 H18 Fe O4 '
_cod_database_code               7005510