{ReIIICl3} Core Complexes with Bifunctional Single Amino Acid Chelates
Sangeeta Ray Banerjee; Lihui Wei; Murali K. Levadala; Neva Lazarova; Vladimir O. Golub; Charles J. O'Connor; Karin A. Stephenson; John F. Valliant; John W. Babich; Jon Zubieta; Inorganic Chemistry 41 (2002) 5795–5802; doi:10.1021/ic020391d

data_4318779
_publ_section_title
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 {ReIIICl3} Core Complexes with Bifunctional Single Amino Acid Chelates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5795
_journal_page_last               5802
_journal_paper_doi               10.1021/ic020391d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C15 H20 Cl3 N4 O2 Re'
_chemical_formula_weight         580.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.186(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.8804(12)
_cell_length_b                   7.4926(4)
_cell_length_c                   22.5597(12)
_cell_measurement_temperature    90(2)
_cell_volume                     3857.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23870
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0514P)^2^+9.4652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                5069
_reflns_number_total             6790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020391d_1.cif
_cod_data_source_block
'[ReCl3{(C5H4N)CH2N(CH2CO2CH2CH3)(CH2C3H2N2CH3)}]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_database_code               4318779