Triply ferrocene-bridged boroxine cyclophane
Teng-Hao Chen; Watchareeya Kaveevivitchai; Nghia Bui; Ognjen Miljanic; Chem.Commun. 48 (2012) 2855–; doi:10.1039/c2cc17744g

data_7107456
_publ_section_title
;
 Triply ferrocene-bridged boroxine cyclophane
;
_journal_name_full               Chem.Commun.
_journal_page_first              2855
_journal_paper_doi               10.1039/c2cc17744g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C30 H24 B6 Fe3 O6'
_chemical_formula_weight         712.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 96.620(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.8605(9)
_cell_length_b                   19.4421(8)
_cell_length_c                   25.7885(10)
_cell_measurement_reflns_used    7529
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.41
_cell_volume                     10887.4(8)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28076
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.9959
_exptl_absorpt_correction_T_min  0.5538
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.12A'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         17093
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0594P)^2^+0.1310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1128
_reflns_number_gt                9438
_reflns_number_total             17093
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            c2cc17744g.txt
_cod_data_source_block           k1249
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7107456