Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation.
Yau, C M Simon; Pascu, Sofia I; Odom, Susan A; Warren, John E; Klotz, Eric J F; Frampton, Michael J; Williams, Charlotte C; Coropceanu, Veaceslav; Kuimova, Marina K; Phillips, David; Barlow, Stephen; Brédas, Jean-Luc; Marder, Seth R; Millar, Val; Anderson, Harry L; Chemical communications (Cambridge, England)  (2008) 2897–2899; doi:10.1039/b802728e

data_7103184
_publ_section_title
;
 Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2897
_journal_page_last               2899
_journal_paper_doi               10.1039/b802728e
_journal_year                    2008
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C260 H298 F24 N8 O134 P4'
_chemical_formula_sum            'C260 H298 F24 N8 O134 P4'
_chemical_formula_weight         6259.05
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             07-04-10
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 94.643(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.8064(4)
_cell_length_b                   20.5004(3)
_cell_length_c                   30.7944(5)
_cell_measurement_reflns_used    271130
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     15608.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    Sir2000
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68140
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            271130
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.928
_diffrn_reflns_theta_min         0.645
_diffrn_standards_decay_%        5
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Correction applied by SADABS - note that the transmission factors are
not real since they include corrections for beam decay and possibly
crystal decay (the two cannot be distinguished).
The numbers listed in the CIF are those calculated by CRYSTALS.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             6524
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.91
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0689
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2377
_refine_ls_number_reflns         18317
_refine_ls_number_restraints     1213
_refine_ls_R_factor_all          0.2311
_refine_ls_R_factor_gt           0.1752
_refine_ls_shift/su_max          0.046002
_refine_ls_structure_factor_coef F
_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:
1.99 2.39 0.904
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2309
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.1892
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              28
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                18317
_reflns_number_total             79886
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b802728e.txt
_cod_data_source_block           ox056
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_database_code               7103184