Effect of 1,3-adamantane bridging units within the surrounding macrocycle of squaraine rotaxanes
Collins, Carleton G.; Johnson, Andrew T.; Connell, Richard D.; Nelson, Ruth A.; Murgu, Ivan; Oliver, Allen G.; Smith, Bradley D.; New Journal of Chemistry 38 (2014) 3992–; doi:10.1039/C4NJ00726C

data_7054275
_publ_section_title
;
 Effect of 1,3-adamantane bridging units within the surrounding macrocycle
 of squaraine rotaxanes
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3992
_journal_paper_doi               10.1039/C4NJ00726C
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety
'C56 H56 N4 O4, C44 H36 N2 O2, C H Cl3, 2(H2 O)'
_chemical_formula_sum            'C101 H97 Cl3 N6 O8'
_chemical_formula_weight         1629.20
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                100.460(8)
_cell_angle_beta                 99.693(9)
_cell_angle_gamma                107.086(6)
_cell_formula_units_Z            1
_cell_length_a                   11.1735(15)
_cell_length_b                   11.7304(13)
_cell_length_c                   17.822(3)
_cell_measurement_reflns_used    2381
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.11
_cell_measurement_theta_min      2.42
_cell_volume                     2133.8(5)
_computing_cell_refinement       'Bruker SAINT v7.68A'
_computing_data_collection       'Bruker APEX-II v2010-3'
_computing_data_reduction        'Bruker SAINT v7.68A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'combination of \w and \f-scans '
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25755
_diffrn_reflns_theta_full        24.07
_diffrn_reflns_theta_max         24.07
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.043(6)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1785
_refine_ls_R_factor_gt           0.1220
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1646P)^2^+6.0562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3117
_refine_ls_wR_factor_ref         0.3490
_reflns_number_gt                3094
_reflns_number_total             5094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00726c3.cif
_cod_data_source_block           nd041b
_cod_depositor_comments          'Adding full bibliography for 7054275.cif.'
_cod_original_cell_volume        2133.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054275