[TcI(CN)3(CO)3]2- and [ReI(CN)3(CO)3]2-: Case Studies for the Binding Properties of CN- and CO
Philipp Kurz; Bernhard Spingler; Thomas Fox; Roger Alberto; Inorganic Chemistry 43 (2004) 3789–3791; doi:10.1021/ic049774x

data_4311182
_publ_section_title
;
 [TcI(CN)3(CO)3]2- and [ReI(CN)3(CO)3]2-: Case Studies for the Binding
 Properties of CN- and CO
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3789
_journal_page_last               3791
_journal_paper_doi               10.1021/ic049774x
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C38 H56 N8 O16 Re4'
_chemical_formula_weight         1625.71
_chemical_name_systematic
; 
 ? 
;
_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                 93.103(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7422(12)
_cell_length_b                   18.2865(9)
_cell_length_c                   18.0539(12)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    183(2)
_cell_volume                     5189.6(6)
_computing_cell_refinement       'IPDS (Stoe, 1999)'
_computing_data_collection       'IPDS (Stoe, 1999)'
_computing_data_reduction        'X-RED (Stoe, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '/f oscillation scan'
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36092
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.50
_diffrn_standards_interval_count 'every image'
_diffrn_standards_interval_time  4
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    9.369
_exptl_absorpt_correction_T_max  0.2520
_exptl_absorpt_correction_T_min  0.0825
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.138
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         6152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0406
_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^)+(0.0677P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                4957
_reflns_number_total             6152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049774xsi20040219_093302.cif
_cod_data_source_block           pk211101
_cod_database_code               4311182