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_7109614
_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            'C101 H180 Cr7 Cu F8 N2 Ni O36'
_chemical_formula_weight         2636.72
_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             2012-07-09T12:23:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                70.065(10)
_cell_angle_beta                 87.592(10)
_cell_angle_gamma                81.189(10)
_cell_formula_units_Z            4
_cell_length_a                   17.015(2)
_cell_length_b                   28.096(3)
_cell_length_c                   32.391(4)
_cell_measurement_reflns_used    4727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1569
_cell_measurement_theta_min      1.5555
_cell_volume                     14384(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
        (compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0125011
_diffrn_orient_matrix_UB_12      -0.0062532
_diffrn_orient_matrix_UB_13      0.0214799
_diffrn_orient_matrix_UB_21      -0.0372094
_diffrn_orient_matrix_UB_22      -0.0014679
_diffrn_orient_matrix_UB_23      -0.0065744
_diffrn_orient_matrix_UB_31      0.0113394
_diffrn_orient_matrix_UB_32      -0.0255785
_diffrn_orient_matrix_UB_33      0.0030302
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.1509
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            82804
_diffrn_reflns_theta_full        21.5
_diffrn_reflns_theta_max         21.5
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5196
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2846
_refine_ls_number_reflns         32870
_refine_ls_number_restraints     5078
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1992
_refine_ls_R_factor_gt           0.1238
_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^)+(0.1281P)^2^+76.4570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2889
_refine_ls_wR_factor_ref         0.3381
_reflns_number_gt                18056
_reflns_number_total             36265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42300j.txt
_cod_data_source_block           bc-b1-p31-p-1
_cod_database_code               7109614