Organometallic Complexes with Terminal Imidazolato Ligands and Their Use as Metalloligands
Eva Gómez; Miguel Ángel Huertos; Julio Pérez; Lucía Riera; Amador Menéndez-Velázquez; Inorganic Chemistry 49 (2010) 9527–9534; doi:10.1021/ic1012395

data_4316810
_publ_contact_author
;    LUCIA RIERA
     Instituto de Ciencia de Materiales de Aragon (ICMA) 
     Universidad de Zaragoza-CSIC
     C/ Pedro Cerbuva, 12
     50009 Zaragoza  
     SPAIN
;
_publ_contact_author_email       riera@unizar.es
_publ_contact_author_fax         +34-85-103446
_publ_contact_author_phone       +34-85-102985
_publ_section_title
;
 Organometallic Complexes with Terminal Imidazolato Ligands and Their Use
 as Metalloligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9527
_journal_page_last               9534
_journal_paper_doi               10.1021/ic1012395
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C16 H11 N4 O3 Re'
_chemical_formula_weight         493.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                91.41
_cell_angle_beta                 100.55
_cell_angle_gamma                91.31
_cell_formula_units_Z            2
_cell_length_a                   7.780
_cell_length_b                   7.940
_cell_length_c                   12.646
_cell_measurement_temperature    293(2)
_cell_volume                     767.448
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.117
_diffrn_measured_fraction_theta_max 0.917
_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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12228
_diffrn_reflns_theta_full        32.12
_diffrn_reflns_theta_max         32.12
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    7.940
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.101
_refine_diff_density_max         3.400
_refine_diff_density_min         -1.119
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0614
_reflns_number_gt                3907
_reflns_number_total             4938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012395_si_004_2.cif
_cod_data_source_block           Compound_3_(EV0602)
_cod_original_cell_volume        767.4
_cod_database_code               4316810