Synthesis, Structure, and Spectroscopic Properties of Chiral Oxorhenium(V) Complexes Incorporating Polydentate Ligands Derived froml-Amino Acids: A Density Functional Theory/Time-Dependent Density Functional Theory Investigation
Sucharita Basak; Kajal Krishna Rajak; Inorganic Chemistry 47 (2008) 8813–8822; doi:10.1021/ic800764n

data_4305832
_publ_section_title
;
Synthesis, Structure, and Spectroscopic Properties of Chiral Oxorhenium(V)
Complexes Incorporating Polydentate Ligands Derived froml-Amino Acids: A
Density Functional Theory/Time-Dependent Density Functional Theory
Investigation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8813
_journal_page_last               8822
_journal_paper_doi               10.1021/ic800764n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C12 H17 Cl2 N2 O3 Re'
_chemical_formula_weight         494.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.53(3)
_cell_angle_beta                 98.35(3)
_cell_angle_gamma                94.26(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7488(13)
_cell_length_b                   11.358(2)
_cell_length_c                   11.931(2)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      1.93
_cell_volume                     806.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6710
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    7.868
_exptl_absorpt_correction_T_max  0.2230
_exptl_absorpt_correction_T_min  0.1830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS,Sheldrik-1997)
_exptl_crystal_colour            Skyblue
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0386P)^2^+0.4713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4661
_reflns_number_total             5135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800764n_si_003.cif
_cod_data_source_block           '[ReVO(LA2)Cl2][ic-2008-00764n]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        806.8(3)
_cod_database_code               4305832