High and Low Rotational Barriers in Metal Tricarbonyl Complexes of 2- and 3-Indenyl Anthracenes and Triptycenes: Rational Design of Molecular Brakes
Nikitin, Kirill; Bothe, Cornelia; Müller-Bunz, Helge; Ortin, Yannick; McGlinchey, Michael J.; Organometallics 31 (2012) 6183–; doi:10.1021/om300512z

data_4079128
_publ_section_title
;
 High and Low Rotational Barriers in Metal Tricarbonyl Complexes of 2- and
 3-Indenyl Anthracenes and Triptycenes: Rational Design of Molecular
 Brakes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              6183
_journal_paper_doi               10.1021/om300512z
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H15 O3 Re'
_chemical_formula_sum            'C26 H15 O3 Re'
_chemical_formula_weight         561.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 109.801(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0644(9)
_cell_length_b                   24.041(3)
_cell_length_c                   10.9718(12)
_cell_measurement_reflns_used    4292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.60
_cell_volume                     2001.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17722
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    6.097
_exptl_absorpt_correction_T_max  0.5808
_exptl_absorpt_correction_T_min  0.2523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS v.2.10 (Bruker,2003) was used for absorption correction. 
 R(int) for selected reflections was 0.163 before and 0.027 after 
 correction. The Ratio of minimum to maximum transmission is 0.434394. 
 The \l/2 correction factor is 0.0015 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.960
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+3.9862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3577
_reflns_number_total             4113
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300512z_si_002.cif
_cod_data_source_block           mjm312(20)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4079128