Electrochemically Switchable Hydrogen-Bonded Molecular Shuttles
Alessio Altieri; Francesco G. Gatti; Euan R. Kay; David A. Leigh; David Martel; Francesco Paolucci; Alexandra M. Z. Slawin; Jenny K. Y. Wong; Journal of the American Chemical Society 125 (2003) 8644–8654; doi:10.1021/ja0352552

data_4113906
_publ_section_title
;
 Electrochemically Switchable Hydrogen-Bonded Molecular Shuttles
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8644
_journal_page_last               8654
_journal_paper_doi               10.1021/ja0352552
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C76 H88 N10 O10'
_chemical_formula_weight         1301.56
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                108.0300(10)
_cell_angle_beta                 106.0530(10)
_cell_angle_gamma                101.9480(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8887(5)
_cell_length_b                   13.1481(6)
_cell_length_c                   15.3131(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1723.59(14)
_computing_cell_refinement       SMART/SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.1373
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8463
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.697473
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       needle
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.0199(37)
_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_all   0.975
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    -
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.1902
_refine_ls_R_factor_obs          0.0866
_refine_ls_shift/esd_max         -0.009
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.4115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2659
_refine_ls_wR_factor_obs         0.1894
_reflns_number_observed          2276
_reflns_number_total             4819
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja0352552si20030331_034047.cif
_cod_data_source_block           JA0352552_Rotaxane_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.4115P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1232P)^2^+0.4115P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1723.58(14)
_cod_database_code               4113906