Helicene-grafted vinyl- and carbene-osmium complexes: an example of acid-base chiroptical switching
Emmanuel Anger; Monika Srebro; Nicolas Vanthuyne; Christian Roussel; Loic Toupet; Jochen Autschbach; Regis Reau; Jeanne Crassous; Chem.Commun. 50 (2014) 2854–; doi:10.1039/c3cc47825d

data_7112053
_publ_section_title
;
 Helicene-grafted vinyl- and carbene-osmium complexes: an example of
 acid-base chiroptical switching
;
_journal_name_full               Chem.Commun.
_journal_page_first              2854
_journal_paper_doi               10.1039/c3cc47825d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C47 H59 Cl O Os P2'
_chemical_formula_weight         927.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.893(2)
_cell_angle_beta                 78.095(2)
_cell_angle_gamma                86.848(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8261(3)
_cell_length_b                   13.8895(3)
_cell_length_c                   14.4115(3)
_cell_measurement_reflns_used    8422
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.63
_cell_volume                     2107.18(9)
_computing_cell_refinement
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_collection
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 19.64
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21911
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_T_max  0.71718
_exptl_absorpt_correction_T_min  0.55591
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'Alcock(1970) crystallographic computing,p271'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.147
_refine_diff_density_max         1.354
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                6381
_reflns_number_total             8436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47825d.txt
_cod_data_source_block           ea428
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7112053