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_7109610
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C205 H340 Cr14 Cu2 F16 N10 Ni2 O78'
_chemical_formula_sum            'C205 H340 Cr14 Cu2 F16 N10 Ni2 O78'
_chemical_formula_weight         5469.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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             2010-08-01
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-07-27 
;
_cell_angle_alpha                90
_cell_angle_beta                 90.834(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.9352(6)
_cell_length_b                   29.4007(11)
_cell_length_c                   29.4140(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     14643.9(10)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61536
_diffrn_reflns_theta_full        20
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         3.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5716
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1506
_refine_ls_number_reflns         10465
_refine_ls_number_restraints     1927
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.1063
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+161.9089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2526
_reflns_number_gt                8195
_reflns_number_total             10465
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc42300j.txt
_cod_data_source_block           robin
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7109610