pH-driven dynamic stereoinduction: epimerization upon dimerization in rhenium(I) complexes
Celedonio Alvarez; Romen Carrillo; Raul Garcia-Rodriguez; Daniel Miguel; Chem.Commun. 47 (2011) 12765–; doi:10.1039/c1cc14799d

data_7107094
_publ_section_title
;
 pH-driven dynamic stereoinduction: epimerization upon dimerization in
 rhenium(I) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              12765
_journal_paper_doi               10.1039/c1cc14799d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C32 H28 Cl2 F3 N O8 P Re S'
_chemical_formula_weight         931.68
_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                 96.309(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0976(19)
_cell_length_b                   11.2626(14)
_cell_length_c                   19.588(2)
_cell_measurement_reflns_used    971
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.18
_cell_measurement_theta_min      2.51
_cell_volume                     3529.8(7)
_computing_cell_refinement       'Bruker SMART'
_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, 1997)'
_computing_structure_solution
;
M. C. Burla, M. Camalli, B. Carrozzini, G. L. Cascarano, C. Giacovazzo,
G. Polidori and R. Spagna. J. Appl. Cryst. (2003). 36, 1103.'
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0932
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29542
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    3.764
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.753971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.200
_refine_diff_density_min         -1.034
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6948
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0741P)^2^+3.3016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                4292
_reflns_number_total             6948
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14799d.txt
_cod_data_source_block           Compound_7a_rg558bm
_cod_original_cell_volume        3529.7(7)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107094