Studies of hybrid organic-inorganic [2] and [3]rotaxanes bound to Au surfaces
Harapriya Rath; Grigore A. Timco; Valdis Corradini; Alberto Ghirri; Umberto del Pennino; Antonio Fernandez; Robin G. Pritchard; Christopher A. Muryn; Marco Affronte; Richard E. P. Winpenny; Chem.Commun. 49 (2013) 3404–; doi:10.1039/c3cc38699f

data_7109100
_publ_section_title
;
 Studies of hybrid organic-inorganic [2] and [3]rotaxanes bound to Au
 surfaces
;
_journal_name_full               Chem.Commun.
_journal_page_first              3404
_journal_paper_doi               10.1039/c3cc38699f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C119 H197 Cr7 Cu F8 N2 Ni O36 S'
_chemical_formula_weight         2902.10
_chemical_name_systematic
;
?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.078(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   64.167(6)
_cell_length_b                   17.1756(9)
_cell_length_c                   31.0638(19)
_cell_measurement_reflns_used    1130
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8598
_cell_measurement_theta_min      2.5372
_cell_volume                     31496(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'OMEGA AND PHI SCANS'
_diffrn_radiation_source         'MICRO FOCUS MONTEL OpTICS'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1184
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            53274
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_correction_T_min  0.4447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             12208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.000027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1536
_refine_ls_number_reflns         16265
_refine_ls_number_restraints     1631
_refine_ls_restrained_S_all      1.345
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.1467
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4026
_refine_ls_wR_factor_ref         0.4390
_reflns_number_gt                8640
_reflns_number_total             16265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc38699f.txt
_cod_data_source_block
z:\users\chrismuryn\documents\xrepw119\work\test
_cod_database_code               7109100