Ferrocene-containing [1]-, [2]-, [3]- and [4]rotaxanes synthesized from a common precursor
Yu, Gilbert; Suzaki, Yuji; Osakada, Kohtaro; RSC Advances 6 (2016) 41369–; doi:10.1039/C6RA05688A

data_7236205
_publ_section_title
;
 Ferrocene-containing [1]-, [2]-, [3]- and [4]rotaxanes synthesized from a
 common precursor
;
_journal_issue                   47
_journal_name_full               'RSC Advances'
_journal_page_first              41369
_journal_paper_doi               10.1039/C6RA05688A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C53 H67 F6 Fe N4 O10 P'
_chemical_formula_sum            'C53 H67 F6 Fe N4 O10 P'
_chemical_formula_weight         1120.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                70.946(6)
_cell_angle_beta                 78.528(8)
_cell_angle_gamma                70.905(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0198(16)
_cell_length_b                   14.171(3)
_cell_length_c                   21.521(4)
_cell_measurement_reflns_used    8878
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     2714.9(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21778
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1176.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11829
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0934P)^2^+1.5314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                10089
_reflns_number_total             11829
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra05688a2.cif
_cod_data_source_block           1PF6
_cod_original_cell_volume        2714.8(8)
_cod_database_code               7236205