Entrapment of ferrocenes within supramolecular, deep-cavity resorcin[4]arenes
MacGillivray, Leonard R.; Spinney, Heather A.; Reid, Jennifer L.; Ripmeester, John A.; Chemical Communications  (2000) 517–; doi:10.1039/a909745g

data_7110815
_publ_section_title
;
 Entrapment of ferrocenes within supramolecular, deep-cavity
 resorcin[4]arenes
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              517
_journal_paper_doi               10.1039/a909745g
_journal_year                    2000
_chemical_formula_sum            'C62 H58 Fe N4 O8'
_chemical_formula_weight         1043.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.710(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7302(13)
_cell_length_b                   25.440(3)
_cell_length_c                   10.8246(14)
_cell_measurement_temperature    173(2)
_cell_volume                     2506.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.1766
_diffrn_reflns_av_sigmaI/netI    0.1726
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11030
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.354
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.1986
_refine_ls_R_factor_gt           0.0900
_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^)+(0.1261P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                1527
_reflns_number_total             3370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909745gsup1.cif
_cod_data_source_block           test
_cod_original_cell_volume        2506.4(6)
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               7110815