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_1515035
_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         'C42 H46 Fe1 N2 O9'
_chemical_formula_sum            'C42 H46 Fe N2 O9'
_chemical_formula_weight         778.68
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-04
_audit_creation_method           CRYSTALS_ver_14.07
_cell_angle_alpha                90
_cell_angle_beta                 111.60(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.831(6)
_cell_length_b                   16.175(7)
_cell_length_c                   18.572(9)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3863(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_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 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.174
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2325
_diffrn_reflns_theta_full        14.344
_diffrn_reflns_theta_max         16.679
_diffrn_reflns_theta_min         1.535
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.021
_exptl_crystal_size_min          0.011
_platon_squeeze_details
;
;
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0844
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         2285
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.0001150
_refine_ls_shift/su_mean         0.0000180
_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:
0.218E+04 0.304E+04 0.166E+04 549.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2217
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2217
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                1132
_reflns_number_total             2349
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   4.87
_oxford_diffrn_Wilson_scale      0.22
_oxford_refine_ls_r_factor_ref   0.1588
_oxford_refine_ls_scale          2.10(4)
_oxford_reflns_number_all        2285
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 003CJS11
_cod_data_source_file            c2sc00909a.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C42 H46 Fe1 N2 O9'
_cod_database_code               1515035