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_7109615
_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            'C222 H357 Cr14 Cu F28 N4 Ni2 O68'
_chemical_formula_weight         5611.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_audit_update_record
;
2012-07-27 
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.963(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   49.322(2)
_cell_length_b                   19.4560(9)
_cell_length_c                   30.1093(15)
_cell_measurement_reflns_used    9596
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.134
_cell_measurement_theta_min      2.818
_cell_volume                     28824(2)
_computing_cell_refinement       'Bruker APEX SERVER'
_computing_data_collection       'Bruker APEX SERVER'
_computing_data_reduction        'Bruker APEX SERVER'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker Prospector'
_diffrn_measurement_method       'phi and omega scans;1 degree slicing'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1363
_diffrn_reflns_av_sigmaI/netI    0.1049
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            197462
_diffrn_reflns_theta_full        59.20
_diffrn_reflns_theta_max         59.20
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    5.116
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'repeated and equilalent reflections'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             11736
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3188
_refine_ls_number_reflns         40453
_refine_ls_number_restraints     1849
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+411.8141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2478
_refine_ls_wR_factor_ref         0.2909
_reflns_number_gt                24204
_reflns_number_total             40453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42300j.txt
_cod_data_source_block           xrepw60
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7109615