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_1515036
_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, C32 H38 N3 O8, Cl1'
_chemical_formula_sum            'C74 H84 Cl Fe N5 O17'
_chemical_formula_weight         1406.80
_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             10-08-12
_audit_creation_method           CRYSTALS_ver_14.07
_audit_update_record
;
2010-08-22 - Report on 051NLK10
by Nathan L. Kilah
for Paul D. Beer and Nicholas H. Evans

2010-08-22 - Passes Checkcif with minor warnings.

;
_cell_angle_alpha                95.61(4)
_cell_angle_beta                 100.94(3)
_cell_angle_gamma                106.08(3)
_cell_formula_units_Z            2
_cell_length_a                   11.106(3)
_cell_length_b                   17.783(4)
_cell_length_c                   19.841(5)
_cell_measurement_reflns_used    4021
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      1
_cell_volume                     3649.6(18)
_computing_cell_refinement
;
CrystalClear (Rigaku, 1997--2002)
;
_computing_data_collection
;
CrystalClear (Rigaku, 1997--2002)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 1997--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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.807
_diffrn_measurement_device
;
Crystal-Logic kappa goniometer and Rigaku Saturn 724+ CCD detector
;
_diffrn_measurement_device_type  Serial
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  'Si(1 1 1) double-crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.274
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14965
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         28.532
_diffrn_reflns_theta_min         1.059
_diffrn_source                   Synchrotron
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear (Rigaku, 1997--2002)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.006
_platon_squeeze_details
;
Refer to _publ_section_comment
;
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.63
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8743
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         5016
_refine_ls_number_restraints     1293
_refine_ls_R_factor_all          0.2361
_refine_ls_R_factor_gt           0.1631
_refine_ls_shift/su_max          0.0017630
_refine_ls_shift/su_mean         0.0000291
_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:
47.7 63.7 19.2
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3955
_refine_ls_wR_factor_gt          0.2994
_refine_ls_wR_factor_ref         0.3955
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              24
_reflns_limit_k_min              -24
_reflns_limit_l_max              27
_reflns_limit_l_min              -27
_reflns_number_gt                2297
_reflns_number_total             13022
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   7.25
_oxford_diffrn_Wilson_scale      37.21
_oxford_refine_ls_r_factor_ref   0.2361
_oxford_refine_ls_scale          0.2740(8)
_oxford_reflns_number_all        5016
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '051NLK10 in P-1'
_cod_data_source_file            c2sc00909a.txt
_cod_data_source_block           051NLK10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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_cell_volume        3649.4(18)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C74 H84 Cl1 Fe1 N5 O17'
_cod_database_code               1515036