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_7109613
_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            'C98 H170 Cr7 F8 N2 Ni O32'
_chemical_formula_weight         2467.49
_chemical_name_common            'Compound X'
_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             2012-07-25T15:32:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.865(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.2560(13)
_cell_length_b                   29.816(3)
_cell_length_c                   23.074(2)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    100(2)
_cell_volume                     14449(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0354631
_diffrn_orient_matrix_UB_12      -0.0201184
_diffrn_orient_matrix_UB_13      -0.007635
_diffrn_orient_matrix_UB_21      0.0313226
_diffrn_orient_matrix_UB_22      0.0196692
_diffrn_orient_matrix_UB_23      0.0249273
_diffrn_orient_matrix_UB_31      -0.0053342
_diffrn_orient_matrix_UB_32      -0.018254
_diffrn_orient_matrix_UB_33      0.0352747
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1325
_diffrn_reflns_av_unetI/netI     0.1628
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20154
_diffrn_reflns_theta_full        20.2
_diffrn_reflns_theta_max         20.2
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             5022
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1309
_refine_ls_number_reflns         11927
_refine_ls_number_restraints     2472
_refine_ls_restrained_S_all      1.708
_refine_ls_R_factor_all          0.2673
_refine_ls_R_factor_gt           0.1991
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4917
_refine_ls_wR_factor_ref         0.5326
_reflns_number_gt                6842
_reflns_number_total             11927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42300j.txt
_cod_data_source_block           nrepw444
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        '    C98 H170 Cr7 F8 N2 Ni1 O32'
_cod_database_code               7109613