Rhenium complexes bearing phosphole-pyridine chelates: simple molecules with large chiroptical properties
Eszter Takacs; Aude Escande; Nicolas Vanthuyne; Christian Roussel; Christophe Lescop; Elisabeth Guinard; Camille Latouche; Abdou Boucekkine; Jeanne Crassous; Regis Reau; Muriel Hissler; Chem.Commun. 48 (2012) 6705–; doi:10.1039/c2cc32542j

data_7107917
_publ_section_title
;
 Rhenium complexes bearing phosphole-pyridine chelates: simple molecules
 with large chiroptical properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              6705
_journal_paper_doi               10.1039/c2cc32542j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C28 H22 Cl N O3 P Re'
_chemical_formula_sum            'C28 H22 Cl N O3 P Re'
_chemical_formula_weight         673.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6088(9)
_cell_length_b                   15.0400(13)
_cell_length_c                   16.0365(16)
_cell_measurement_reflns_used    3113
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.54
_cell_volume                     2558.7(4)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_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  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17744
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  0.7074
_exptl_absorpt_correction_T_min  0.4532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sheldrick,G.M.(2002).SADABS BrukerAXS Inc.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                4552
_reflns_number_total             5249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32542j.txt
_cod_data_source_block           aude1bon
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7107917