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_7005509
_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_absolute_configuration ad
_chemical_formula_moiety         'C22 H23 Fe N O '
_chemical_formula_sum            'C22 H23 Fe N O'
_chemical_formula_weight         373.28
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.480(12)
_cell_angle_gamma                90.0000
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_cell_length_b                   8.2868(14)
_cell_length_c                   5.8376(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      16.9
_cell_measurement_theta_min      15.0
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_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
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_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
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_exptl_crystal_density_meas      4.000
_exptl_crystal_description       prismatic
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_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -1.73
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 0 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.08(19)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1730
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b702785k.txt
_cod_data_source_block           FcCH=NCH2C6H4OCH2CH2CH=CH2
_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 (152
times).

'_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 (58 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        927.3(3)
_cod_original_formula_sum        'C22 H23 Fe N O '
_cod_database_code               7005509