Solution and surface-confined chloride anion templated redox-active ferrocene catenanes
Evans, Nicholas H.; Rahman, Habibur; Leontiev, Alexandre V.; Greenham, Neil D.; Orlowski, Grzegorz A.; Zeng, Qiang; Jacobs, Robert M. J.; Serpell, Christopher J.; Kilah, Nathan L.; Davis, Jason J.; Beer, Paul D.; Chemical Science 3 (2012) 1080–; doi:10.1039/c2sc00909a

data_1515037
_publ_section_title
;
 Solution and surface-confined chloride anion templated redox-active
 ferrocene catenanes
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              1080
_journal_paper_doi               10.1039/c2sc00909a
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety
;
C64 H76 N6 O16, 2(C42 H46 Fe N2 O9), 4(C H Cl3), 2(Cl)
;
_chemical_formula_sum            'C152 H172 Cl14 Fe2 N10 O34'
_chemical_formula_weight         3291.00
_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
_audit_creation_date             11-02-24
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                98.202(4)
_cell_angle_beta                 99.703(5)
_cell_angle_gamma                102.308(5)
_cell_formula_units_Z            2
_cell_length_a                   15.7014(11)
_cell_length_b                   18.6485(8)
_cell_length_c                   28.3126(16)
_cell_measurement_reflns_used    7358
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.6431
_cell_measurement_theta_min      3.1856
_cell_volume                     7845.3(8)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55569
_diffrn_reflns_theta_full        68.639
_diffrn_reflns_theta_max         73.806
_diffrn_reflns_theta_min         3.188
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.314
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.032
_refine_diff_density_max         3.45
_refine_diff_density_min         -1.73
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9936
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1984
_refine_ls_number_reflns         30531
_refine_ls_number_restraints     249
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0813
_refine_ls_shift/su_max          0.0006841
_refine_ls_shift/su_mean         0.0000247
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
0.110E+04 0.161E+04 813. 204.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1713
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1707
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              22
_reflns_limit_k_min              -23
_reflns_limit_l_max              35
_reflns_limit_l_min              0
_reflns_number_gt                17212
_reflns_number_total             30672
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.67
_oxford_diffrn_Wilson_scale      0.54
_oxford_refine_ls_r_factor_ref   0.1311
_oxford_refine_ls_scale          1.555(4)
_oxford_reflns_number_all        30547
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 012CJS11
_cod_data_source_file            c2sc00909a.txt
_cod_data_source_block           3Catenane
_cod_original_cell_volume        7845.2(8)
_cod_database_code               1515037