Formation of iron(iii)‒thiolate metallocyclophane using a ferrocene-based bis-isocyanide
Huang, Yen-Chung; Lan, Wan-Yu; Ching, Wei-Min; Hsu, Sodio C. N.; New Journal of Chemistry 44 (2020) 18242–18249; doi:10.1039/D0NJ03967E

data_7060019
_publ_section_title
;
 Formation of iron(iii)--thiolate metallocyclophane using a
 ferrocene-based bis-isocyanide
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18242
_journal_page_last               18249
_journal_paper_doi               10.1039/D0NJ03967E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H32 B2 F8 Fe3 N2 S2'
_chemical_formula_sum            'C28 H32 B2 F8 Fe3 N2 S2'
_chemical_formula_weight         801.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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-97
_audit_update_record
;
2020-09-06 deposited with the CCDC.	2020-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.8810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1086(3)
_cell_length_b                   10.8254(3)
_cell_length_c                   28.7588(7)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.019
_cell_measurement_theta_min      2.358
_cell_volume                     3135.65(15)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2005)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       '\f and \w 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  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50107
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.9543
_exptl_absorpt_correction_T_min  0.7038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+15.7266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                4800
_reflns_number_total             5535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj03967e2.cif
_cod_data_source_block           3'[BF4]2
_cod_depositor_comments
'Adding full bibliography for 7060017--7060019.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060019