Orthogonal Recognition Processes Drive the Assembly and Replication of a [2]Rotaxane.
Kosikova, Tamara; Hassan, Nurul Izzaty; Cordes, David B.; Slawin, Alexandra M. Z.; Philp, Douglas; Journal of the American Chemical Society 137 (2015) 16074–16083; doi:10.1021/jacs.5b09738

data_4124734
_publ_section_title
;
 Orthogonal Recognition Processes Drive the Assembly and Replication of a
 [2]Rotaxane.
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16074
_journal_page_last               16083
_journal_paper_doi               10.1021/jacs.5b09738
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C55 H55 N5 O9, C30 H28 N4 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C89 H89 N11 O13'
_chemical_formula_weight         1520.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-07-08
_audit_creation_method           'by CrystalStructure 4.1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.402(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.914(5)
_cell_length_b                   11.770(5)
_cell_length_c                   73.29(3)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    173
_cell_measurement_theta_max      46.90
_cell_measurement_theta_min      19.00
_cell_volume                     8545(7)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXD2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Rigaku XtaLAB P100'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.4063
_diffrn_reflns_Laue_measured_fraction_full 0.888
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       74
_diffrn_reflns_limit_l_min       -88
_diffrn_reflns_number            47075
_diffrn_reflns_point_group_measured_fraction_full 0.888
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.462
_diffrn_reflns_theta_min         3.804
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3216.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       0.0066(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     905
_refine_ls_number_reflns         13722
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.4138
_refine_ls_R_factor_gt           0.2461
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5209
_refine_ls_wR_factor_ref         0.5897
_reflns_number_gt                3427
_reflns_number_total             13722
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b09738_si_003.cif
_cod_data_source_block           PM-R
_cod_depositor_comments
'Adding full bibliography for 4124733--4124734.cif.'
_cod_database_code               4124734
_shelxl_version_number           2014/6
_shelx_res_checksum              70054
_shelx_hkl_checksum              77441