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_7110814
_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            'C66 H62 Fe N4 O10'
_chemical_formula_weight         1127.05
_chemical_name_systematic
; 
 ? 
;
_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_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8082(9)
_cell_length_b                   11.9478(6)
_cell_length_c                   25.5945(11)
_cell_measurement_temperature    173(2)
_cell_volume                     5460.4(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23294
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.344
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             2368
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     738
_refine_ls_number_reflns         6809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_obs          0.0443
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+3.1089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1168
_refine_ls_wR_factor_obs         0.1082
_reflns_number_observed          5676
_reflns_number_total             7141
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909745gsup1.cif
_cod_data_source_block           sad2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+3.1089P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+3.1089P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7110814