Iron(ii) complexes utilising terpyridine containing [2]rotaxanes as ligands
Davidson, Gregory J. E.; Loeb, Stephen J.; Dalton Transactions  (2003) 4319–; doi:10.1039/b308553h

data_7013470
_publ_section_title
;
 Iron(ii) complexes utilising terpyridine containing [2]rotaxanes as
 ligands
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4319
_journal_paper_doi               10.1039/b308553h
_journal_year                    2003
_chemical_formula_sum            'C77 H77 Cl F6 N6 O15.5 S2'
_chemical_formula_weight         1548.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.981(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.432(4)
_cell_length_b                   19.886(3)
_cell_length_c                   14.4704(19)
_cell_measurement_temperature    173(2)
_cell_volume                     7749.3(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'hemisphere scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1781
_diffrn_reflns_av_sigmaI/netI    0.2132
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21369
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        <1
_diffrn_standards_number         '50 standard frames at start and end'
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.256575
_exptl_absorpt_correction_T_min  0.225076
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         6076
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.1096
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1459P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2508
_refine_ls_wR_factor_ref         0.3278
_reflns_number_gt                1874
_reflns_number_total             6076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308553h.txt
_cod_data_source_block
Dinaphtho-24-crown-8-ether_terpy_capped_[2]rotaxane
_cod_original_cell_volume        7749.3(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C77 H77 Cl F6 N6 O15.50 S2'
_cod_database_code               7013470