N-(2-Mercaptoethyl)picolylamine as a Diaminomonothiolate Ligand for the "fac-[Re(CO)3]+" Core
Daniel J. Kramer; Alan Davison; William M. Davis; Alun G. Jones; Inorganic Chemistry 41 (2002) 6181–6183; doi:10.1021/ic025887+

data_4327546
_publ_section_title
;
 N-(2-Mercaptoethyl)picolylamine as a Diaminomonothiolate Ligand for the
 "fac-[Re(CO)3]+" Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6181
_journal_page_last               6183
_journal_paper_doi               10.1021/ic025887+
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         Re(CO)3(MEPA)
_chemical_formula_sum            'C11 H11 N2 O3 Re S'
_chemical_formula_weight         437.48
_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                 103.031(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.901(17)
_cell_length_b                   9.101(7)
_cell_length_c                   14.706(12)
_cell_measurement_temperature    183(2)
_cell_volume                     2725(4)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    9.071
_exptl_absorpt_correction_T_max  0.2222
_exptl_absorpt_correction_T_min  0.0887
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      0
_exptl_crystal_description       needle
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.00000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          3.582
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0238P)^2^+23.3971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                3435
_reflns_number_total             3891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0258872B_s2_1.cif
_cod_data_source_block           00220m
_cod_database_code               4327546