{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_4318780
_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            'C18 H22 Cl3 N4 O2 Re'
_chemical_formula_weight         618.95
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 91.384(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.088(3)
_cell_length_b                   9.9804(16)
_cell_length_c                   12.829(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2059.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4526
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    6.313
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_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^+130.5922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                1529
_reflns_number_total             1575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020391d_2.cif
_cod_data_source_block           c2m_Compound1
_cod_depositor_comments
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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 
;
_cod_original_cell_volume        2059.2(6)
_cod_database_code               4318780