Formation of a Dicopper Platform Based Polyrotaxane Whose "String" and "Bead" Are Constructed from the Same Components.
Ju, Huiyeong; Clegg, Jack K.; Park, Ki-Min; Lindoy, Leonard F.; Lee, Shim Sung; Journal of the American Chemical Society 137 (2015) 9535–9538; doi:10.1021/jacs.5b05770

data_4124323
_publ_section_title
;
 Formation of a Dicopper Platform Based Polyrotaxane Whose
 &quot;String&quot; and &quot;Bead&quot; Are Constructed from the Same
 Components.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9535
_journal_page_last               9538
_journal_paper_doi               10.1021/jacs.5b05770
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety
'2(C54 H64 Cu2 N4 O8), 2(C27 H32 Cu N2 O4), C14 H16 N4'
_chemical_formula_sum            'C176 H208 Cu6 N16 O24'
_chemical_formula_weight         3312.82
_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                89.590(3)
_cell_angle_beta                 89.825(3)
_cell_angle_gamma                88.059(3)
_cell_formula_units_Z            2
_cell_length_a                   20.0941(10)
_cell_length_b                   22.6578(12)
_cell_length_c                   24.6497(14)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      2.20
_cell_volume                     11215.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.1658
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            153818
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_correction_T_min  0.7927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1819
_refine_ls_number_reflns         43954
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1953
_refine_ls_R_factor_gt           0.1291
_refine_ls_shift/su_max          0.002
_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          0.3531
_refine_ls_wR_factor_ref         0.3798
_reflns_number_gt                20542
_reflns_number_total             43954
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b05770_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124323