Rings and threads as linkers in metal-organic frameworks and poly-rotaxanes
George F. S. Whitehead; Bryony Cross; Laura Carthy; Victoria A. Milway; Harapriya Rath; Antonio Fernandez; Sarah L. Heath; Christopher A. Muryn; Robin G. Pritchard; Simon J. Teat; Grigore A. Timco; Richard E. P. Winpenny; Chem.Commun. 49 (2013) 7195–; doi:10.1039/c3cc42300j

data_7109612
_publ_section_title
;
 Rings and threads as linkers in metal-organic frameworks and
 poly-rotaxanes
;
_journal_name_full               Chem.Commun.
_journal_page_first              7195
_journal_paper_doi               10.1039/c3cc42300j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C376 H600 Cr28 Cu3 F32 N30 Ni4 O148'
_chemical_formula_weight         10398.15
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-03
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-07-27 
;
_cell_angle_alpha                96.992(2)
_cell_angle_beta                 102.583(2)
_cell_angle_gamma                93.852(2)
_cell_formula_units_Z            1
_cell_length_a                   16.1810(4)
_cell_length_b                   28.3116(6)
_cell_length_c                   33.5398(7)
_cell_measurement_reflns_used    31467
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.956
_cell_measurement_theta_min      1.4907
_cell_volume                     14814.6(6)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
        (compiled Jan 27 2011,13:34:29)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
        (compiled Jan 27 2011,13:34:29)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
        (compiled Jan 27 2011,13:34:29)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0236505
_diffrn_orient_matrix_UB_12      -0.0176658
_diffrn_orient_matrix_UB_13      0.0062197
_diffrn_orient_matrix_UB_21      -0.0214335
_diffrn_orient_matrix_UB_22      -0.0072071
_diffrn_orient_matrix_UB_23      -0.0201793
_diffrn_orient_matrix_UB_31      0.0300355
_diffrn_orient_matrix_UB_32      -0.0155769
_diffrn_orient_matrix_UB_33      -0.0024237
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            127606
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.64755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
        (compiled Jan 27 2011,13:34:29)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             5409
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.974
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.321
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2722
_refine_ls_number_reflns         54921
_refine_ls_number_restraints     6586
_refine_ls_restrained_S_all      1.367
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.1000
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.003
_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          0.3133
_refine_ls_wR_factor_ref         0.3434
_reflns_number_gt                42353
_reflns_number_total             56300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42300j.txt
_cod_data_source_block           gw030-11-p-1
_cod_database_code               7109612