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_7109611
_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            'C108 H184 Cr7 Cu2 F8 N3 Ni O40'
_chemical_formula_weight         2866.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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             2012-07-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2012-07-03 
;
_cell_angle_alpha                90
_cell_angle_beta                 111.244(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.6539(11)
_cell_length_b                   16.5114(5)
_cell_length_c                   35.9700(11)
_cell_measurement_temperature    150(2)
_cell_volume                     16968.7(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            69241
_diffrn_reflns_theta_full        19.65
_diffrn_reflns_theta_max         19.65
_diffrn_reflns_theta_min         0.82
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             5996.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.531
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         11511
_refine_ls_number_restraints     3009
_refine_ls_restrained_S_all      1.452
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.119
_refine_ls_shift/su_max          0.177
_refine_ls_shift/su_mean         0.005
_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          0.3452
_refine_ls_wR_factor_ref         0.372
_reflns_number_gt                8137
_reflns_number_total             11622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42300j.txt
_cod_data_source_block           gt357a_07
_cod_original_cell_volume        16968.6(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7109611