η6-Hexahelicene Complexes of Iridium and Ruthenium: Running along the Helix
Celedonio M. Álvarez; Héctor Barbero; Luis A. García-Escudero; Jose M. Martín-Alvarez; Cristina Martínez-Pérez; Daniel Miguel; Inorganic Chemistry 51 (2012) 8103–8111; doi:10.1021/ic300462z

data_4329798
_publ_contact_author
;
 Jose M. Martin-Alvarez
 Departamento de Quimica Inorganica
 Facultad de Ciencias
 Universidad de Valladolid
 E47005
 Valladolid
 Spain
;
_publ_contact_author_email       jmmartin@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_phone       '+34 983 423232'
_publ_section_title
;
 \h6-Hexahelicene Complexes of Iridium and Ruthenium: Running along the
 Helix
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8103
_journal_page_last               8111
_journal_paper_doi               10.1021/ic300462z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C38 H34 B2 F8 Ru'
_chemical_formula_weight         765.34
_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                 108.370(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3654(18)
_cell_length_b                   15.8012(15)
_cell_length_c                   14.3552(16)
_cell_measurement_reflns_used    3806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6540
_cell_measurement_theta_min      2.8869
_cell_volume                     3523.0(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
;
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_details
;
  1 omega  -56.00   28.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3773  -37.0000  -90.0000 84

  2 omega   -5.00   74.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       10.3773   77.0000   30.0000 79

;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0214591753
_diffrn_orient_matrix_UB_12      -0.0050325776
_diffrn_orient_matrix_UB_13      -0.0451387047
_diffrn_orient_matrix_UB_21      -0.0347072370
_diffrn_orient_matrix_UB_22      -0.0289279526
_diffrn_orient_matrix_UB_23      0.0070654779
_diffrn_orient_matrix_UB_31      -0.0323131776
_diffrn_orient_matrix_UB_32      0.0343266267
_diffrn_orient_matrix_UB_33      -0.0006255144
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_sigmaI/netI    0.1844
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13233
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.51 (release 27-10-2009 CrysAlis171 .NET)
(compiled Oct 27 2009,12:04:35)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2658
_exptl_crystal_size_mid          0.1659
_exptl_crystal_size_min          0.0888
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7298
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2321
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                2759
_reflns_number_total             7298
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic300462z_si_002.cif
_cod_data_source_block           8
_cod_original_cell_volume        3523.0(6)
_cod_database_code               4329798